1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea

C21H26ClN3O3S — CID 108782131

IUPAC1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c22-18-7-9-19(10-8-18)24-21(26)23-14-13-17-5-11-20(12-6-17)29(27,28)25-15-3-1-2-4-16-25/h5-12H,1-4,13-16H2,(H2,23,24,26)
InChIKeyQRVVAUTWLDDMOI-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea

1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea (PubChem CID 108782131) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
PubChem CID108782131
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c22-18-7-9-19(10-8-18)24-21(26)23-14-13-17-5-11-20(12-6-17)29(27,28)25-15-3-1-2-4-16-25/h5-12H,1-4,13-16H2,(H2,23,24,26)
InChIKeyQRVVAUTWLDDMOI-UHFFFAOYSA-N
XLogP4.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.27
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-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
N'-(4-chlorophenyl)-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]oxamide
CID 30127021
1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
CID 110346031
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-chloro-6-fluorobenzamide
CID 108736474
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea (CID 108782131) is 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea is O=C(NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea?
The InChIKey is QRVVAUTWLDDMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c22-18-7-9-19(10-8-18)24-21(26)23-14-13-17-5-11-20(12-6-17)29(27,28)25-15-3-1-2-4-16-25/h5-12H,1-4,13-16H2,(H2,23,24,26).
What are the key properties of 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea?
1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea has a molecular weight of 435.98 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 108782131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).