1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C14H19ClN2O3S — CID 110796550

IUPAC1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-14(18)16-7-4-8-17(10-9-16)21(19,20)13-6-3-5-12(15)11-13/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyRTWZCCZJIJVDSC-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796550) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796550
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-14(18)16-7-4-8-17(10-9-16)21(19,20)13-6-3-5-12(15)11-13/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyRTWZCCZJIJVDSC-UHFFFAOYSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
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1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 138531816
5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520724
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 26204806
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
4-(3-chlorophenyl)sulfonyl-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110811211
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 22108936
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796550) is 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RTWZCCZJIJVDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-14(18)16-7-4-8-17(10-9-16)21(19,20)13-6-3-5-12(15)11-13/h3,5-6,11H,2,4,7-10H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 330.84 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).