1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea

C22H18Cl2F3N3O4S — CID 138583938

IUPAC1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2F3N3O4S/c1-35(32,33)30-14-8-6-13(7-9-14)12-28-21(31)29-15-10-17(23)20(18(24)11-15)16-4-2-3-5-19(16)34-22(25,26)27/h2-11,30H,12H2,1H3,(H2,28,29,31)
InChIKeyYJWLDLHESDRJSA-UHFFFAOYSA-N
MW548.37 g/mol
LogP6.25
Rot. Bonds7

About 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 138583938) has the molecular formula C22H18Cl2F3N3O4S and a molecular weight of 548.37 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID138583938
Molecular FormulaC22H18Cl2F3N3O4S
Molecular Weight548.37 g/mol
Exact Mass547.03
IUPAC Name1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2F3N3O4S/c1-35(32,33)30-14-8-6-13(7-9-14)12-28-21(31)29-15-10-17(23)20(18(24)11-15)16-4-2-3-5-19(16)34-22(25,26)27/h2-11,30H,12H2,1H3,(H2,28,29,31)
InChIKeyYJWLDLHESDRJSA-UHFFFAOYSA-N
XLogP6.25
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
CID 139409328
2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
CID 138583958
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
CID 138584022
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea (CID 138583938) is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea is CS(=O)(=O)Nc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is YJWLDLHESDRJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O4S/c1-35(32,33)30-14-8-6-13(7-9-14)12-28-21(31)29-15-10-17(23)20(18(24)11-15)16-4-2-3-5-19(16)34-22(25,26)27/h2-11,30H,12H2,1H3,(H2,28,29,31).
What are the key properties of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea?
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 548.37 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 138583938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).