2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C23H31N3O3S — CID 50875457

IUPAC2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-22(19-9-6-17(2)7-10-19)24-23(27)21-16-20(11-8-18(21)3)30(28,29)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27)
InChIKeyWEUDVYHSOZGZTR-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 50875457) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID50875457
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-22(19-9-6-17(2)7-10-19)24-23(27)21-16-20(11-8-18(21)3)30(28,29)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27)
InChIKeyWEUDVYHSOZGZTR-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 43000663
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969062
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191404
5-(cyclopropylsulfamoyl)-2-methyl-N-[1-(4-methylphenyl)propyl]benzamide
CID 55489119
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 50875457) is 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is CCC(NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is WEUDVYHSOZGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-5-22(19-9-6-17(2)7-10-19)24-23(27)21-16-20(11-8-18(21)3)30(28,29)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27).
What are the key properties of 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 50875457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).