N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide

C24H31N3O4S — CID 24660910

IUPACN-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-18(2)15-23(28)26-11-13-27(14-12-26)24(29)21-10-9-19(3)22(16-21)32(30,31)25-17-20-7-5-4-6-8-20/h4-10,16,18,25H,11-15,17H2,1-3H3
InChIKeyOXQDJQTYAVCTRF-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.80
Rot. Bonds7

About N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide

N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 24660910) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID24660910
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-18(2)15-23(28)26-11-13-27(14-12-26)24(29)21-10-9-19(3)22(16-21)32(30,31)25-17-20-7-5-4-6-8-20/h4-10,16,18,25H,11-15,17H2,1-3H3
InChIKeyOXQDJQTYAVCTRF-UHFFFAOYSA-N
XLogP2.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55540555
tert-butyl N-[1-[3-(benzylsulfamoyl)-4-methylbenzoyl]piperidin-4-yl]carbamate
CID 55736695
N-benzyl-5-(diazinane-1-carbonyl)-2-methylbenzenesulfonamide
CID 146093149
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
3-(benzylsulfamoyl)-4-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 60593033
3-(benzylsulfamoyl)-N-[(1S)-1-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9482206
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
3-(benzylsulfamoyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617491
2-methyl-N-phenyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 3330088
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
CID 35016747

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide (CID 24660910) is N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide is Cc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is OXQDJQTYAVCTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18(2)15-23(28)26-11-13-27(14-12-26)24(29)21-10-9-19(3)22(16-21)32(30,31)25-17-20-7-5-4-6-8-20/h4-10,16,18,25H,11-15,17H2,1-3H3.
What are the key properties of N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 24660910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).