1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

C26H19ClF5N5O4S — CID 118307628

IUPAC1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
SMILESO=C(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF5N5O4S/c27-17-5-7-20(8-6-17)42(40,41)37-25(39)35-19-12-16(14-1-3-15(4-2-14)22(38)23(28)29)11-18(13-19)34-24-33-10-9-21(36-24)26(30,31)32/h1-13,22-23,38H,(H,33,34,36)(H2,35,37,39)/t22-/m1/s1
InChIKeyUKJMSEOFFCPRGY-JOCHJYFZSA-N
MW627.98 g/mol
LogP6.37
Rot. Bonds8

About 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (PubChem CID 118307628) has the molecular formula C26H19ClF5N5O4S and a molecular weight of 627.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
PubChem CID118307628
Molecular FormulaC26H19ClF5N5O4S
Molecular Weight627.98 g/mol
Exact Mass627.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
SMILESO=C(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF5N5O4S/c27-17-5-7-20(8-6-17)42(40,41)37-25(39)35-19-12-16(14-1-3-15(4-2-14)22(38)23(28)29)11-18(13-19)34-24-33-10-9-21(36-24)26(30,31)32/h1-13,22-23,38H,(H,33,34,36)(H2,35,37,39)/t22-/m1/s1
InChIKeyUKJMSEOFFCPRGY-JOCHJYFZSA-N
XLogP6.37
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.98
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea
CID 73294970
1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
CID 118307510
4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 118307558
N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 118307627
4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 118307633

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (CID 118307628) is 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is O=C(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The InChIKey is UKJMSEOFFCPRGY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19ClF5N5O4S/c27-17-5-7-20(8-6-17)42(40,41)37-25(39)35-19-12-16(14-1-3-15(4-2-14)22(38)23(28)29)11-18(13-19)34-24-33-10-9-21(36-24)26(30,31)32/h1-13,22-23,38H,(H,33,34,36)(H2,35,37,39)/t22-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 627.98 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 118307628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).