N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

C30H37N3O3S — CID 5201899

IUPACN-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-5-6-9-25-12-14-26(15-13-25)31-37(35,36)27-16-11-23(3)28(21-27)30(34)33-19-17-32(18-20-33)29-10-7-8-22(2)24(29)4/h7-8,10-16,21,31H,5-6,9,17-20H2,1-4H3
InChIKeyDLWUIOSEBDJXGD-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.72
Rot. Bonds8

About N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide

N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 5201899) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID5201899
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC NameN-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-5-6-9-25-12-14-26(15-13-25)31-37(35,36)27-16-11-23(3)28(21-27)30(34)33-19-17-32(18-20-33)29-10-7-8-22(2)24(29)4/h7-8,10-16,21,31H,5-6,9,17-20H2,1-4H3
InChIKeyDLWUIOSEBDJXGD-UHFFFAOYSA-N
XLogP5.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
CID 2440433
Gsk575594A
CID 59822766
N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide
CID 137796294
N-{4-[(benzylamino)sulfonyl]-1-naphthyl}benzamide
CID 11270007
N-(4-methylphenyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
CID 2361079
2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]piperidin-4-yl}amino)sulfonyl]-1-naphthyl}benzamide
CID 10006907
N-(4-{[(1-butyrylpiperidin-4-yl)amino]sulfonyl}-1-naphthyl)-2-methylbenzamide
CID 10391001
4-[4-(2-Methyl-benzoylamino)-naphthalene-1-sulfonylamino]-piperidine-1-carboxylic acid methylamide
CID 11754900
N,N-diethyl-6-oxo-5,6-dihydrophenanthridine-2-sulfonamide
CID 6324455
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
N,4-dimethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1041096
4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 2417657

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide (CID 5201899) is N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is DLWUIOSEBDJXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-5-6-9-25-12-14-26(15-13-25)31-37(35,36)27-16-11-23(3)28(21-27)30(34)33-19-17-32(18-20-33)29-10-7-8-22(2)24(29)4/h7-8,10-16,21,31H,5-6,9,17-20H2,1-4H3.
What are the key properties of N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 519.71 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5201899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).