[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone

C17H25N3O3S — CID 119302951

IUPAC[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c21-17(15-6-4-9-18-14-15)19-10-5-11-20(13-12-19)24(22,23)16-7-2-1-3-8-16/h1-3,7-8,15,18H,4-6,9-14H2
InChIKeyVLXHJQYTQOIGAH-UHFFFAOYSA-N
MW351.47 g/mol
LogP0.91
Rot. Bonds3

About [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone

[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone (PubChem CID 119302951) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
PubChem CID119302951
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c21-17(15-6-4-9-18-14-15)19-10-5-11-20(13-12-19)24(22,23)16-7-2-1-3-8-16/h1-3,7-8,15,18H,4-6,9-14H2
InChIKeyVLXHJQYTQOIGAH-UHFFFAOYSA-N
XLogP0.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
4-(piperidine-3-carbonyl)piperazine-1-sulfonamide
CID 54916601
4-[(3S)-piperidine-3-carbonyl]piperazine-1-sulfonamide
CID 81129268
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-(2-hydroxyphenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81126192
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[4-(benzenesulfonyl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119678332

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone (CID 119302951) is [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone is O=C(C1CCCNC1)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone?
The InChIKey is VLXHJQYTQOIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-17(15-6-4-9-18-14-15)19-10-5-11-20(13-12-19)24(22,23)16-7-2-1-3-8-16/h1-3,7-8,15,18H,4-6,9-14H2.
What are the key properties of [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone?
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone has a molecular weight of 351.47 g/mol, XLogP of 0.91, 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-3-ylmethanone is sourced from PubChem (CID 119302951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).