N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide

C33H35N3O4S — CID 43899977

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1C
InChIInChI=1S/C33H35N3O4S/c1-26-24-30(18-19-31(26)40-2)41(38,39)36(29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-19,24,33H,20-23,25H2,1-2H3
InChIKeyYFUMIGHURUOQLF-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.13
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide (PubChem CID 43899977) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
PubChem CID43899977
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1C
InChIInChI=1S/C33H35N3O4S/c1-26-24-30(18-19-31(26)40-2)41(38,39)36(29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-19,24,33H,20-23,25H2,1-2H3
InChIKeyYFUMIGHURUOQLF-UHFFFAOYSA-N
XLogP5.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 30266245
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-benzhydryl-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30276576
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43900475
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 51344223
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 45375571
4-methoxy-3-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 43900251
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2981959

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide (CID 43899977) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1C.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide?
The InChIKey is YFUMIGHURUOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-26-24-30(18-19-31(26)40-2)41(38,39)36(29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(27-12-6-3-7-13-27)28-14-8-4-9-15-28/h3-19,24,33H,20-23,25H2,1-2H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide has a molecular weight of 569.73 g/mol, XLogP of 5.13, 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]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 43899977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).