N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H31N4O4S+ — CID 8691477

IUPACN-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H30N4O4S/c1-4-5-8-20-19(25)21-18(24)14-22-9-11-23(12-10-22)28(26,27)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,20,21,24,25)/p+1
InChIKeyQHSLUSWKSVTBRS-UHFFFAOYSA-O
MW411.55 g/mol
LogP-0.18
Rot. Bonds7

About N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8691477) has the molecular formula C19H31N4O4S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8691477
Molecular FormulaC19H31N4O4S+
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC NameN-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H30N4O4S/c1-4-5-8-20-19(25)21-18(24)14-22-9-11-23(12-10-22)28(26,27)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,20,21,24,25)/p+1
InChIKeyQHSLUSWKSVTBRS-UHFFFAOYSA-O
XLogP-0.18
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.18
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-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 8758053
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8691477) is N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is QHSLUSWKSVTBRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O4S/c1-4-5-8-20-19(25)21-18(24)14-22-9-11-23(12-10-22)28(26,27)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,20,21,24,25)/p+1.
What are the key properties of N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8691477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).