N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride

C23H28ClN3O4S2 — CID 164612227

IUPACN-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride
SMILESCS(=O)(=O)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl
InChIInChI=1S/C23H27N3O4S2.ClH/c1-31(27,28)26-15-13-19(14-16-26)25-22-11-5-10-21-20(22)9-6-12-23(21)32(29,30)24-17-18-7-3-2-4-8-18;/h2-12,19,24-25H,13-17H2,1H3;1H
InChIKeyHCVKAASHSQXMTC-UHFFFAOYSA-N
MW510.08 g/mol
LogP3.58
Rot. Bonds7

About N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride

N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride (PubChem CID 164612227) has the molecular formula C23H28ClN3O4S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride
PubChem CID164612227
Molecular FormulaC23H28ClN3O4S2
Molecular Weight510.08 g/mol
Exact Mass509.12
IUPAC NameN-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride
SMILESCS(=O)(=O)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl
InChIInChI=1S/C23H27N3O4S2.ClH/c1-31(27,28)26-15-13-19(14-16-26)25-22-11-5-10-21-20(22)9-6-12-23(21)32(29,30)24-17-18-7-3-2-4-8-18;/h2-12,19,24-25H,13-17H2,1H3;1H
InChIKeyHCVKAASHSQXMTC-UHFFFAOYSA-N
XLogP3.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride (CID 164612227) is N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride is CS(=O)(=O)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.
What is the InChIKey of N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is HCVKAASHSQXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2.ClH/c1-31(27,28)26-15-13-19(14-16-26)25-22-11-5-10-21-20(22)9-6-12-23(21)32(29,30)24-17-18-7-3-2-4-8-18;/h2-12,19,24-25H,13-17H2,1H3;1H.
What are the key properties of N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride?
N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 164612227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).