N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

C30H37N3O3S — CID 53258539

IUPACN-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccccc4C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-4-5-9-25-12-14-27(15-13-25)31-37(35,36)28-16-11-24(3)29(21-28)30(34)33-19-17-32(18-20-33)22-26-10-7-6-8-23(26)2/h6-8,10-16,21,31H,4-5,9,17-20,22H2,1-3H3
InChIKeyLHHNEBGPWDVYKW-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.40
Rot. Bonds9

About N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 53258539) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID53258539
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC NameN-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccccc4C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-4-5-9-25-12-14-27(15-13-25)31-37(35,36)28-16-11-24(3)29(21-28)30(34)33-19-17-32(18-20-33)22-26-10-7-6-8-23(26)2/h6-8,10-16,21,31H,4-5,9,17-20,22H2,1-3H3
InChIKeyLHHNEBGPWDVYKW-UHFFFAOYSA-N
XLogP5.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
CID 7040597
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 53258539) is N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccccc4C)CC3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is LHHNEBGPWDVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-4-5-9-25-12-14-27(15-13-25)31-37(35,36)28-16-11-24(3)29(21-28)30(34)33-19-17-32(18-20-33)22-26-10-7-6-8-23(26)2/h6-8,10-16,21,31H,4-5,9,17-20,22H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 519.71 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 53258539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).