4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide

C15H22ClN3O3S — CID 110812061

IUPAC4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O3S/c1-2-8-17-15(20)18-9-5-10-19(12-11-18)23(21,22)14-7-4-3-6-13(14)16/h3-4,6-7H,2,5,8-12H2,1H3,(H,17,20)
InChIKeyKGWULCSLCFZJRR-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.16
Rot. Bonds4

About 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide

4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110812061) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110812061
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O3S/c1-2-8-17-15(20)18-9-5-10-19(12-11-18)23(21,22)14-7-4-3-6-13(14)16/h3-4,6-7H,2,5,8-12H2,1H3,(H,17,20)
InChIKeyKGWULCSLCFZJRR-UHFFFAOYSA-N
XLogP2.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
4-(2-chlorophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 25490786

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (CID 110812061) is 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is KGWULCSLCFZJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-2-8-17-15(20)18-9-5-10-19(12-11-18)23(21,22)14-7-4-3-6-13(14)16/h3-4,6-7H,2,5,8-12H2,1H3,(H,17,20).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 359.88 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110812061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).