[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride

C17H26ClN3O3S — CID 119302923

IUPAC[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCN1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S.ClH/c21-17(16-9-4-5-10-18-16)19-11-6-12-20(14-13-19)24(22,23)15-7-2-1-3-8-15;/h1-3,7-8,16,18H,4-6,9-14H2;1H
InChIKeyHKSHKDAJYFTMSL-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.47
Rot. Bonds3

About [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride

[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride (PubChem CID 119302923) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
PubChem CID119302923
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCN1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S.ClH/c21-17(16-9-4-5-10-18-16)19-11-6-12-20(14-13-19)24(22,23)15-7-2-1-3-8-15;/h1-3,7-8,16,18H,4-6,9-14H2;1H
InChIKeyHKSHKDAJYFTMSL-UHFFFAOYSA-N
XLogP1.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-piperidin-2-ylmethanone
CID 119265307
piperidin-2-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266631
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
CID 119302951
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
5-[4-(piperidine-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide;hydrochloride
CID 119295057
N-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]benzenesulfonamide;hydrochloride
CID 119276101
[4-(2-hydroxyphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 60937633
5-[4-(piperidine-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 119295058
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The IUPAC name of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride (CID 119302923) is [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The canonical SMILES for [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride is Cl.O=C(C1CCCCN1)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The InChIKey is HKSHKDAJYFTMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c21-17(16-9-4-5-10-18-16)19-11-6-12-20(14-13-19)24(22,23)15-7-2-1-3-8-15;/h1-3,7-8,16,18H,4-6,9-14H2;1H.
What are the key properties of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride?
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 119302923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).