4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride

C13H16Cl2N2O3S — CID 2756575

IUPAC4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C13H16Cl2N2O3S/c14-11-9-10(5-6-12(11)21(15,19)20)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyBZXRFXCIRCBABX-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.68
Rot. Bonds2

About 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride

4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride (PubChem CID 2756575) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride
PubChem CID2756575
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C13H16Cl2N2O3S/c14-11-9-10(5-6-12(11)21(15,19)20)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyBZXRFXCIRCBABX-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(2R)-2-methylpiperidine-1-carbonyl]amino]benzenesulfonyl chloride
CID 99079641
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
N-(3-amino-4-chlorophenyl)azepane-1-carboxamide
CID 79152618
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
(3R)-N-(3-chloro-4-piperidin-1-ylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 94819719
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 7376472
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7376470

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride?
The IUPAC name of 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride (CID 2756575) is 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride?
The canonical SMILES for 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride is O=C(Nc1ccc(S(=O)(=O)Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride?
The InChIKey is BZXRFXCIRCBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c14-11-9-10(5-6-12(11)21(15,19)20)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18).
What are the key properties of 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride?
4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride has a molecular weight of 351.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 2756575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).