4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide

C20H23N3O4S — CID 134158397

IUPAC4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
InChIKeyYHSOVHWCSACWJK-SFHVURJKSA-N
MW401.49 g/mol
LogP1.25
Rot. Bonds4

About 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide

4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide (PubChem CID 134158397) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide
PubChem CID134158397
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
InChIKeyYHSOVHWCSACWJK-SFHVURJKSA-N
XLogP1.25
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
1-(2-benzyl-4-methylpiperazin-1-yl)ethanone
CID 59474156
1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
CID 145145627
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
(2-benzyl-4-cyclopropylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90567166
4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
CID 166628741
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 142744490
N-[4-(2-benzyl-4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 90567032
1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172888204
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide (CID 134158397) is 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide is CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is YHSOVHWCSACWJK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1.
What are the key properties of 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide?
4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 134158397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).