2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide

C19H31N4O4S+ — CID 9405951

IUPAC2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-16(24)21-17-7-9-18(10-8-17)28(26,27)22(2)15-19(25)20-11-6-14-23-12-4-3-5-13-23/h7-10H,3-6,11-15H2,1-2H3,(H,20,25)(H,21,24)/p+1
InChIKeyRJBQHURGDJWFEV-UHFFFAOYSA-O
MW411.55 g/mol
LogP-0.16
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide (PubChem CID 9405951) has the molecular formula C19H31N4O4S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide
PubChem CID9405951
Molecular FormulaC19H31N4O4S+
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-16(24)21-17-7-9-18(10-8-17)28(26,27)22(2)15-19(25)20-11-6-14-23-12-4-3-5-13-23/h7-10H,3-6,11-15H2,1-2H3,(H,20,25)(H,21,24)/p+1
InChIKeyRJBQHURGDJWFEV-UHFFFAOYSA-O
XLogP-0.16
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 8531388
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(cyclopropylmethyl)acetamide
CID 43047270
2-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]amino]-N,N-dimethylacetamide
CID 55378326
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-cyclohexylacetamide
CID 2640186
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 9482978
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9365795
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 7421417
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120827176
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
2-[benzenesulfonyl(methyl)amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 95908806
2-[benzenesulfonyl(methyl)amino]-N-[3-(methylamino)propyl]acetamide
CID 119429589
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide (CID 9405951) is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide?
The InChIKey is RJBQHURGDJWFEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O4S/c1-16(24)21-17-7-9-18(10-8-17)28(26,27)22(2)15-19(25)20-11-6-14-23-12-4-3-5-13-23/h7-10H,3-6,11-15H2,1-2H3,(H,20,25)(H,21,24)/p+1.
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide?
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide has a molecular weight of 411.55 g/mol, XLogP of -0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide is sourced from PubChem (CID 9405951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).