N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide

C27H31N3O4S — CID 2971614

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-22-13-14-25(34-2)26(19-22)35(32,33)30(24-11-7-4-8-12-24)21-27(31)29-17-15-28(16-18-29)20-23-9-5-3-6-10-23/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyVEXIVKFLAHAPLJ-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.54
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide (PubChem CID 2971614) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
PubChem CID2971614
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-22-13-14-25(34-2)26(19-22)35(32,33)30(24-11-7-4-8-12-24)21-27(31)29-17-15-28(16-18-29)20-23-9-5-3-6-10-23/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyVEXIVKFLAHAPLJ-UHFFFAOYSA-N
XLogP3.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
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-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796017
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650
ethyl 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
CID 3488017
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-methyl-N-phenylacetamide
CID 100796962
N-benzyl-2-methoxy-5-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2217894
2-methoxy-5-methyl-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 100795964

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide (CID 2971614) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide?
The InChIKey is VEXIVKFLAHAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-22-13-14-25(34-2)26(19-22)35(32,33)30(24-11-7-4-8-12-24)21-27(31)29-17-15-28(16-18-29)20-23-9-5-3-6-10-23/h3-14,19H,15-18,20-21H2,1-2H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).