[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

C21H30N4O4S — CID 55712585

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c26-20(18-8-12-24(13-9-18)21(27)23-10-4-5-11-23)22-14-16-25(17-15-22)30(28,29)19-6-2-1-3-7-19/h1-3,6-7,18H,4-5,8-17H2
InChIKeyIISNWXFCMASFLQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.45
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (PubChem CID 55712585) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
PubChem CID55712585
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c26-20(18-8-12-24(13-9-18)21(27)23-10-4-5-11-23)22-14-16-25(17-15-22)30(28,29)19-6-2-1-3-7-19/h1-3,6-7,18H,4-5,8-17H2
InChIKeyIISNWXFCMASFLQ-UHFFFAOYSA-N
XLogP1.45
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
CID 2315531
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
CID 119302951
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42910389
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552892
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (CID 55712585) is [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The InChIKey is IISNWXFCMASFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c26-20(18-8-12-24(13-9-18)21(27)23-10-4-5-11-23)22-14-16-25(17-15-22)30(28,29)19-6-2-1-3-7-19/h1-3,6-7,18H,4-5,8-17H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone has a molecular weight of 434.56 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).