5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide

C43H46Cl2F2N8O6S2 — CID 87354678

IUPAC5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnn(C)c2)ccc1F.Cc1nc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(F)c(C(=O)NC(C)C)c2)cn1C
InChIInChI=1S/C22H24ClFN4O3S.C21H22ClFN4O3S/c1-14(2)25-22(29)19-11-18(9-10-20(19)24)28(12-16-5-7-17(23)8-6-16)32(30,31)21-13-27(4)15(3)26-21;1-14(2)25-21(28)19-10-17(8-9-20(19)23)27(12-15-4-6-16(22)7-5-15)31(29,30)18-11-24-26(3)13-18/h5-11,13-14H,12H2,1-4H3,(H,25,29);4-11,13-14H,12H2,1-3H3,(H,25,28)
InChIKeyDWNWMHBUWUHDKV-UHFFFAOYSA-N
MW943.93 g/mol
LogP7.80
Rot. Bonds14

About 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide

5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 87354678) has the molecular formula C43H46Cl2F2N8O6S2 and a molecular weight of 943.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
PubChem CID87354678
Molecular FormulaC43H46Cl2F2N8O6S2
Molecular Weight943.93 g/mol
Exact Mass942.23
IUPAC Name5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnn(C)c2)ccc1F.Cc1nc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(F)c(C(=O)NC(C)C)c2)cn1C
InChIInChI=1S/C22H24ClFN4O3S.C21H22ClFN4O3S/c1-14(2)25-22(29)19-11-18(9-10-20(19)24)28(12-16-5-7-17(23)8-6-16)32(30,31)21-13-27(4)15(3)26-21;1-14(2)25-21(28)19-10-17(8-9-20(19)23)27(12-15-4-6-16(22)7-5-15)31(29,30)18-11-24-26(3)13-18/h5-11,13-14H,12H2,1-4H3,(H,25,29);4-11,13-14H,12H2,1-3H3,(H,25,28)
InChIKeyDWNWMHBUWUHDKV-UHFFFAOYSA-N
XLogP7.80
TPSA168.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.93
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide (CID 87354678) is 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cnn(C)c2)ccc1F.Cc1nc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(F)c(C(=O)NC(C)C)c2)cn1C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide?
The InChIKey is DWNWMHBUWUHDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3S.C21H22ClFN4O3S/c1-14(2)25-22(29)19-11-18(9-10-20(19)24)28(12-16-5-7-17(23)8-6-16)32(30,31)21-13-27(4)15(3)26-21;1-14(2)25-21(28)19-10-17(8-9-20(19)23)27(12-15-4-6-16(22)7-5-15)31(29,30)18-11-24-26(3)13-18/h5-11,13-14H,12H2,1-4H3,(H,25,29);4-11,13-14H,12H2,1-3H3,(H,25,28).
What are the key properties of 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide?
5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 943.93 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(1-methylpyrazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 87354678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).