1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C95H85F12N15O12S4 — CID 158817256

IUPAC1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(C)c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.Cc1nccn1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)CC2CC2)ccc1-n1ccnc1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)Cc2ccccc2)ccc1-n1cccn1
InChIInChI=1S/C25H21F3N4O3S.C25H26F3N3O3S.C24H19F3N4O3S.C21H19F3N4O3S/c1-17-29-12-13-32(17)23-11-10-21(36(34,35)16-18-6-3-2-4-7-18)15-22(23)31-24(33)30-20-9-5-8-19(14-20)25(26,27)28;1-17(2)31(3)23-13-12-21(35(33,34)16-18-8-5-4-6-9-18)15-22(23)30-24(32)29-20-11-7-10-19(14-20)25(26,27)28;25-24(26,27)18-8-4-9-19(14-18)29-23(32)30-21-15-20(10-11-22(21)31-13-5-12-28-31)35(33,34)16-17-6-2-1-3-7-17;22-21(23,24)15-2-1-3-16(10-15)26-20(29)27-18-11-17(32(30,31)12-14-4-5-14)6-7-19(18)28-9-8-25-13-28/h2-15H,16H2,1H3,(H2,30,31,33);4-15,17H,16H2,1-3H3,(H2,29,30,32);1-15H,16H2,(H2,29,30,32);1-3,6-11,13-14H,4-5,12H2,(H2,26,27,29)
InChIKeyIVKPAZKFNNVWRW-UHFFFAOYSA-N
MW1985.06 g/mol
LogP22.21
Rot. Bonds25

About 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158817256) has the molecular formula C95H85F12N15O12S4 and a molecular weight of 1985.06 g/mol. Its IUPAC name is 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID158817256
Molecular FormulaC95H85F12N15O12S4
Molecular Weight1985.06 g/mol
Exact Mass1983.52
IUPAC Name1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(C)c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.Cc1nccn1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)CC2CC2)ccc1-n1ccnc1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)Cc2ccccc2)ccc1-n1cccn1
InChIInChI=1S/C25H21F3N4O3S.C25H26F3N3O3S.C24H19F3N4O3S.C21H19F3N4O3S/c1-17-29-12-13-32(17)23-11-10-21(36(34,35)16-18-6-3-2-4-7-18)15-22(23)31-24(33)30-20-9-5-8-19(14-20)25(26,27)28;1-17(2)31(3)23-13-12-21(35(33,34)16-18-8-5-4-6-9-18)15-22(23)30-24(32)29-20-11-7-10-19(14-20)25(26,27)28;25-24(26,27)18-8-4-9-19(14-18)29-23(32)30-21-15-20(10-11-22(21)31-13-5-12-28-31)35(33,34)16-17-6-2-1-3-7-17;22-21(23,24)15-2-1-3-16(10-15)26-20(29)27-18-11-17(32(30,31)12-14-4-5-14)6-7-19(18)28-9-8-25-13-28/h2-15H,16H2,1H3,(H2,30,31,33);4-15,17H,16H2,1-3H3,(H2,29,30,32);1-15H,16H2,(H2,29,30,32);1-3,6-11,13-14H,4-5,12H2,(H2,26,27,29)
InChIKeyIVKPAZKFNNVWRW-UHFFFAOYSA-N
XLogP22.21
TPSA357.78 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.06
LogP ≤ 522.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 158817256) is 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)N(C)c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.Cc1nccn1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)CC2CC2)ccc1-n1ccnc1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)Cc2ccccc2)ccc1-n1cccn1.
What is the InChIKey of 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IVKPAZKFNNVWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S.C25H26F3N3O3S.C24H19F3N4O3S.C21H19F3N4O3S/c1-17-29-12-13-32(17)23-11-10-21(36(34,35)16-18-6-3-2-4-7-18)15-22(23)31-24(33)30-20-9-5-8-19(14-20)25(26,27)28;1-17(2)31(3)23-13-12-21(35(33,34)16-18-8-5-4-6-9-18)15-22(23)30-24(32)29-20-11-7-10-19(14-20)25(26,27)28;25-24(26,27)18-8-4-9-19(14-18)29-23(32)30-21-15-20(10-11-22(21)31-13-5-12-28-31)35(33,34)16-17-6-2-1-3-7-17;22-21(23,24)15-2-1-3-16(10-15)26-20(29)27-18-11-17(32(30,31)12-14-4-5-14)6-7-19(18)28-9-8-25-13-28/h2-15H,16H2,1H3,(H2,30,31,33);4-15,17H,16H2,1-3H3,(H2,29,30,32);1-15H,16H2,(H2,29,30,32);1-3,6-11,13-14H,4-5,12H2,(H2,26,27,29).
What are the key properties of 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1985.06 g/mol, XLogP of 22.21, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzylsulfonyl-2-(2-methylimidazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[5-benzylsulfonyl-2-[methyl(propan-2-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(5-benzylsulfonyl-2-pyrazol-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-[5-(cyclopropylmethylsulfonyl)-2-imidazol-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158817256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).