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

C15H22ClN3O3S — CID 110346031

IUPAC1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCCS(=O)(=O)N1CCCCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O3S/c16-13-5-7-14(8-6-13)18-15(20)17-9-12-23(21,22)19-10-3-1-2-4-11-19/h5-8H,1-4,9-12H2,(H2,17,18,20)
InChIKeyDOYXBJGUZSTCOO-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.67
Rot. Bonds5

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

1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea (PubChem CID 110346031) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
PubChem CID110346031
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
SMILESO=C(NCCS(=O)(=O)N1CCCCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O3S/c16-13-5-7-14(8-6-13)18-15(20)17-9-12-23(21,22)19-10-3-1-2-4-11-19/h5-8H,1-4,9-12H2,(H2,17,18,20)
InChIKeyDOYXBJGUZSTCOO-UHFFFAOYSA-N
XLogP2.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
CID 108782131
1-pyridin-3-yl-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
CID 118782533
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
(E)-3-(4-chlorophenyl)-2-methyl-N-(2-piperidin-1-ylsulfonylethyl)prop-2-enamide
CID 110306654
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-chlorobenzamide
CID 110346034
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]cyclopentanecarboxamide
CID 41349872
3,4-difluoro-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 110345378
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 41349884
N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
CID 47812768
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
1-[3-(1,3-oxazol-5-yl)phenyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
CID 72913778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea (CID 110346031) is 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea is O=C(NCCS(=O)(=O)N1CCCCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea?
The InChIKey is DOYXBJGUZSTCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c16-13-5-7-14(8-6-13)18-15(20)17-9-12-23(21,22)19-10-3-1-2-4-11-19/h5-8H,1-4,9-12H2,(H2,17,18,20).
What are the key properties of 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea?
1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea has a molecular weight of 359.88 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 110346031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).