4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide

C22H30N4O3S — CID 52570185

IUPAC4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
SMILESCN(CCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C22H30N4O3S/c1-24(19-20-9-4-2-5-10-20)14-8-13-23-22(27)25-15-17-26(18-16-25)30(28,29)21-11-6-3-7-12-21/h2-7,9-12H,8,13-19H2,1H3,(H,23,27)
InChIKeyNELPCUJDXJRRKD-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.22
Rot. Bonds8

About 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide (PubChem CID 52570185) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
PubChem CID52570185
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
SMILESCN(CCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C22H30N4O3S/c1-24(19-20-9-4-2-5-10-20)14-8-13-23-22(27)25-15-17-26(18-16-25)30(28,29)21-11-6-3-7-12-21/h2-7,9-12H,8,13-19H2,1H3,(H,23,27)
InChIKeyNELPCUJDXJRRKD-UHFFFAOYSA-N
XLogP2.22
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-N-[3-(N-ethylanilino)propyl]piperazine-1-carboxamide
CID 52570210
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387607
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8760904
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
4-(2,5-difluorophenyl)sulfonyl-N-[3-(N-ethylanilino)propyl]piperazine-1-carboxamide
CID 55575736
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]-4-oxobutanamide
CID 55572982

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide (CID 52570185) is 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide is CN(CCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide?
The InChIKey is NELPCUJDXJRRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-24(19-20-9-4-2-5-10-20)14-8-13-23-22(27)25-15-17-26(18-16-25)30(28,29)21-11-6-3-7-12-21/h2-7,9-12H,8,13-19H2,1H3,(H,23,27).
What are the key properties of 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 52570185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).