3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

C25H35N3O4S — CID 55905416

IUPAC3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CCC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C25H35N3O4S/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(29)20-7-6-8-23(19-20)33(30,31)26(4)21-9-11-22(32-5)12-10-21/h6-12,19H,13-18H2,1-5H3
InChIKeyXDGRRXRXBGCDNW-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.71
Rot. Bonds7

About 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 55905416) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID55905416
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CCC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C25H35N3O4S/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(29)20-7-6-8-23(19-20)33(30,31)26(4)21-9-11-22(32-5)12-10-21/h6-12,19H,13-18H2,1-5H3
InChIKeyXDGRRXRXBGCDNW-UHFFFAOYSA-N
XLogP3.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55902036
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2336771
3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 46669783
3-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55517416
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 26911133
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43002495
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 31093187
3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (CID 55905416) is 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CCC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is XDGRRXRXBGCDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(29)20-7-6-8-23(19-20)33(30,31)26(4)21-9-11-22(32-5)12-10-21/h6-12,19H,13-18H2,1-5H3.
What are the key properties of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 55905416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).