N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide

C35H39N3O4S — CID 126397919

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(C)cc(C)c1
InChIInChI=1S/C35H39N3O4S/c1-26-15-16-32(42-4)33(24-26)43(40,41)38(31-22-27(2)21-28(3)23-31)25-34(39)36-17-19-37(20-18-36)35(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-16,21-24,35H,17-20,25H2,1-4H3
InChIKeyVXMYXXUTMPZNQU-UHFFFAOYSA-N
MW597.78 g/mol
LogP5.75
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 126397919) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
PubChem CID126397919
Molecular FormulaC35H39N3O4S
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(C)cc(C)c1
InChIInChI=1S/C35H39N3O4S/c1-26-15-16-32(42-4)33(24-26)43(40,41)38(31-22-27(2)21-28(3)23-31)25-34(39)36-17-19-37(20-18-36)35(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-16,21-24,35H,17-20,25H2,1-4H3
InChIKeyVXMYXXUTMPZNQU-UHFFFAOYSA-N
XLogP5.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide with MolForge

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Related Compounds

2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2981959
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 45375571
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
CID 126391031
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 126390694
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796017
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
N-ethyl-2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2990016
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,5-dimethylanilino)-N-(2-phenylethyl)acetamide
CID 126394486

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide (CID 126397919) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(C)cc(C)c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is VXMYXXUTMPZNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-26-15-16-32(42-4)33(24-26)43(40,41)38(31-22-27(2)21-28(3)23-31)25-34(39)36-17-19-37(20-18-36)35(29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-16,21-24,35H,17-20,25H2,1-4H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 597.78 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 126397919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).