N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide

C16H22N4O4S2 — CID 2810735

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C16H22N4O4S2/c1-19-12-16(17-13-19)25(21,22)18-11-14-7-9-20(10-8-14)26(23,24)15-5-3-2-4-6-15/h2-6,12-14,18H,7-11H2,1H3
InChIKeyFMWYGKOCYJYHDP-UHFFFAOYSA-N
MW398.51 g/mol
LogP0.80
Rot. Bonds6

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 2810735) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID2810735
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C16H22N4O4S2/c1-19-12-16(17-13-19)25(21,22)18-11-14-7-9-20(10-8-14)26(23,24)15-5-3-2-4-6-15/h2-6,12-14,18H,7-11H2,1H3
InChIKeyFMWYGKOCYJYHDP-UHFFFAOYSA-N
XLogP0.80
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 2810735) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is FMWYGKOCYJYHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-19-12-16(17-13-19)25(21,22)18-11-14-7-9-20(10-8-14)26(23,24)15-5-3-2-4-6-15/h2-6,12-14,18H,7-11H2,1H3.
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2810735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).