N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide

C14H19ClN2O3S — CID 3865136

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H19ClN2O3S/c15-11-14(18)16-12-6-5-7-13(10-12)21(19,20)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyYWNGXOWLIBYOQM-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.43
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide (PubChem CID 3865136) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide
PubChem CID3865136
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H19ClN2O3S/c15-11-14(18)16-12-6-5-7-13(10-12)21(19,20)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyYWNGXOWLIBYOQM-UHFFFAOYSA-N
XLogP2.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-N-[3-[[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]sulfonyl]phenyl]acetamide
CID 3598233
2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
CID 3860347
2-chloro-N-{3-[(pyrrolidin-2-ylidene)sulfamoyl]phenyl}acetamide
CID 3791011
2-chloro-N-(4-sulfamoylphenyl)acetamide
CID 352299
2-chloro-N-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 138857440
N-{4-[(azepan-2-ylidene)sulfamoyl]phenyl}-2-chloroacetamide
CID 2113280
1-(2-Chloroethyl)-3-[3-(dimethylsulfamoyl)phenyl]urea
CID 4558119
2-Amino-N-(3-sulfamoyl-phenyl)-acetamide
CID 10704587
Acetanilide, 2,2,2-trichloro-4'-(dimethylsulfamoyl)-
CID 31824
Acetanilide, 2,2-dichloro-4'-(dimethylsulfamoyl)-
CID 31825
Acetanilide, 4'-(bis(2-chloroethyl)sulfamoyl)-
CID 28435
3-Acetamidobenzene-1-sulfonyl chloride
CID 3157455

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide (CID 3865136) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide is O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide?
The InChIKey is YWNGXOWLIBYOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-11-14(18)16-12-6-5-7-13(10-12)21(19,20)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide has a molecular weight of 330.84 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloroacetamide is sourced from PubChem (CID 3865136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).