4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide

C18H29N3O2S — CID 146142611

IUPAC4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3O2S/c19-24(22,23)18-7-5-17(6-8-18)21-13-9-16(10-14-21)15-20-11-3-1-2-4-12-20/h5-8,16H,1-4,9-15H2,(H2,19,22,23)
InChIKeyDBIIGWWEYWTHFS-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.43
Rot. Bonds4

About 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide

4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide (PubChem CID 146142611) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide
PubChem CID146142611
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3O2S/c19-24(22,23)18-7-5-17(6-8-18)21-13-9-16(10-14-21)15-20-11-3-1-2-4-12-20/h5-8,16H,1-4,9-15H2,(H2,19,22,23)
InChIKeyDBIIGWWEYWTHFS-UHFFFAOYSA-N
XLogP2.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide (CID 146142611) is 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is DBIIGWWEYWTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c19-24(22,23)18-7-5-17(6-8-18)21-13-9-16(10-14-21)15-20-11-3-1-2-4-12-20/h5-8,16H,1-4,9-15H2,(H2,19,22,23).
What are the key properties of 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide?
4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 351.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 146142611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).