1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea

C19H22ClN3O3S — CID 1011433

IUPAC1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22ClN3O3S/c20-15-5-7-16(8-6-15)21-19(24)22-17-9-11-18(12-10-17)27(25,26)23-13-3-1-2-4-14-23/h5-12H,1-4,13-14H2,(H2,21,22,24)
InChIKeyMCVKEYPLXUKTSW-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea

1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 1011433) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID1011433
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22ClN3O3S/c20-15-5-7-16(8-6-15)21-19(24)22-17-9-11-18(12-10-17)27(25,26)23-13-3-1-2-4-14-23/h5-12H,1-4,13-14H2,(H2,21,22,24)
InChIKeyMCVKEYPLXUKTSW-UHFFFAOYSA-N
XLogP4.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
CID 108782131
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4943957

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea (CID 1011433) is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is MCVKEYPLXUKTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-15-5-7-16(8-6-15)21-19(24)22-17-9-11-18(12-10-17)27(25,26)23-13-3-1-2-4-14-23/h5-12H,1-4,13-14H2,(H2,21,22,24).
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea?
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 407.92 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 1011433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).