N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide

C29H35N3O4S — CID 92645513

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C29H35N3O4S/c1-4-32(37(34,35)26-15-16-27(36-3)23(2)21-26)22-28(33)30-17-19-31(20-18-30)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,29H,4,17-20,22H2,1-3H3
InChIKeySFOKBJOUBODQEO-UHFFFAOYSA-N
MW521.68 g/mol
LogP3.95
Rot. Bonds9

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

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 92645513) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
PubChem CID92645513
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C29H35N3O4S/c1-4-32(37(34,35)26-15-16-27(36-3)23(2)21-26)22-28(33)30-17-19-31(20-18-30)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,29H,4,17-20,22H2,1-3H3
InChIKeySFOKBJOUBODQEO-UHFFFAOYSA-N
XLogP3.95
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645560
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100798501
N-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
CID 45372191
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 45375571
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 126397919
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126063449
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide (CID 92645513) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide is CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is SFOKBJOUBODQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-4-32(37(34,35)26-15-16-27(36-3)23(2)21-26)22-28(33)30-17-19-31(20-18-30)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,29H,4,17-20,22H2,1-3H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 521.68 g/mol, XLogP of 3.95, 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-ethyl-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 92645513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).