N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide

C29H35N3O5S — CID 43889346

IUPACN-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H35N3O5S/c1-5-38(34,35)30(2)25-21-27(37-4)26(36-3)20-24(25)29(33)32-18-16-31(17-19-32)28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,28H,5,16-19H2,1-4H3
InChIKeyXDANAMLYZRUWJG-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.04
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide

N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide (PubChem CID 43889346) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide
PubChem CID43889346
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H35N3O5S/c1-5-38(34,35)30(2)25-21-27(37-4)26(36-3)20-24(25)29(33)32-18-16-31(17-19-32)28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,28H,5,16-19H2,1-4H3
InChIKeyXDANAMLYZRUWJG-UHFFFAOYSA-N
XLogP4.04
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 112760338
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
N-benzyl-N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]methanesulfonamide
CID 30151155
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 45375571
2-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
CID 125430948
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
N-[4-(4-benzhydrylpiperazine-1-carbonyl)-3-chlorophenyl]methanesulfonamide
CID 92677391
N-(3-chloro-2-methylphenyl)-2-[ethylsulfonyl(methyl)amino]-4,5-dimethoxybenzamide
CID 30149936

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide (CID 43889346) is N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide?
The InChIKey is XDANAMLYZRUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-38(34,35)30(2)25-21-27(37-4)26(36-3)20-24(25)29(33)32-18-16-31(17-19-32)28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,28H,5,16-19H2,1-4H3.
What are the key properties of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide?
N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide has a molecular weight of 537.68 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 43889346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).