N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide

C33H36N3O5S+ — CID 7853433

IUPACN-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C33H35N3O5S/c1-40-28-18-19-30(31(24-28)41-2)36(42(38,39)29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-19,24,33H,20-23,25H2,1-2H3/p+1
InChIKeyLODZQQCMSKTRJM-UHFFFAOYSA-O
MW586.73 g/mol
LogP3.42
Rot. Bonds10

About N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide

N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide (PubChem CID 7853433) has the molecular formula C33H36N3O5S+ and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide
PubChem CID7853433
Molecular FormulaC33H36N3O5S+
Molecular Weight586.73 g/mol
Exact Mass586.24
IUPAC NameN-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C33H35N3O5S/c1-40-28-18-19-30(31(24-28)41-2)36(42(38,39)29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-19,24,33H,20-23,25H2,1-2H3/p+1
InChIKeyLODZQQCMSKTRJM-UHFFFAOYSA-O
XLogP3.42
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 51344252
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)benzenesulfonamide
CID 51343508
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-propan-2-ylacetamide
CID 3139074
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 6965698
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 126153854
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1148691
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 43900926
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-cyclohexylacetamide
CID 1100043
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(1-phenylethyl)acetamide
CID 2889683
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-butylacetamide
CID 126136501
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 1090631
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide (CID 7853433) is N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide?
The InChIKey is LODZQQCMSKTRJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35N3O5S/c1-40-28-18-19-30(31(24-28)41-2)36(42(38,39)29-16-10-5-11-17-29)25-32(37)34-20-22-35(23-21-34)33(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-19,24,33H,20-23,25H2,1-2H3/p+1.
What are the key properties of N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide has a molecular weight of 586.73 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 7853433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).