N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide

C27H31N3O4S — CID 126415422

IUPACN-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-19-6-8-23(17-21(19)3)28-35(32,33)26-18-22(7-5-20(26)2)27(31)30-15-13-29(14-16-30)24-9-11-25(34-4)12-10-24/h5-12,17-18,28H,13-16H2,1-4H3
InChIKeyTZGQHNBXTDLYDM-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.38
Rot. Bonds6

About N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide

N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide (PubChem CID 126415422) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
PubChem CID126415422
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-19-6-8-23(17-21(19)3)28-35(32,33)26-18-22(7-5-20(26)2)27(31)30-15-13-29(14-16-30)24-9-11-25(34-4)12-10-24/h5-12,17-18,28H,13-16H2,1-4H3
InChIKeyTZGQHNBXTDLYDM-UHFFFAOYSA-N
XLogP4.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299
N-(4-methoxyphenyl)-2-methyl-5-(thiomorpholine-4-carbonyl)benzenesulfonamide
CID 55869067
2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 5178494
3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3000004
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44892200
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide (CID 126415422) is N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide?
The InChIKey is TZGQHNBXTDLYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-19-6-8-23(17-21(19)3)28-35(32,33)26-18-22(7-5-20(26)2)27(31)30-15-13-29(14-16-30)24-9-11-25(34-4)12-10-24/h5-12,17-18,28H,13-16H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide?
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 126415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).