N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C23H31N3O3S — CID 99968747

IUPACN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H31N3O3S/c1-16-6-7-17(2)21(14-16)19(4)24-23(27)20-9-8-18(3)22(15-20)30(28,29)26-12-10-25(5)11-13-26/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,27)/t19-/m1/s1
InChIKeyBBZXQGYIIHOXEZ-LJQANCHMSA-N
MW429.59 g/mol
LogP3.04
Rot. Bonds5

About N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99968747) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99968747
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H31N3O3S/c1-16-6-7-17(2)21(14-16)19(4)24-23(27)20-9-8-18(3)22(15-20)30(28,29)26-12-10-25(5)11-13-26/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,27)/t19-/m1/s1
InChIKeyBBZXQGYIIHOXEZ-LJQANCHMSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26172084
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968784
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 93486226
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132666739
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704928

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99968747) is N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BBZXQGYIIHOXEZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-6-7-17(2)21(14-16)19(4)24-23(27)20-9-8-18(3)22(15-20)30(28,29)26-12-10-25(5)11-13-26/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99968747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).