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

C22H28ClN3O3S — CID 99969458

IUPAC2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C
InChIInChI=1S/C22H28ClN3O3S/c1-15-5-6-18(13-16(15)2)17(3)24-22(27)20-14-19(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyORZPAIQCUUTAKE-QGZVFWFLSA-N
MW450.00 g/mol
LogP3.38
Rot. Bonds5

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

2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969458) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969458
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C
InChIInChI=1S/C22H28ClN3O3S/c1-15-5-6-18(13-16(15)2)17(3)24-22(27)20-14-19(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyORZPAIQCUUTAKE-QGZVFWFLSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969458) is 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is ORZPAIQCUUTAKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-15-5-6-18(13-16(15)2)17(3)24-22(27)20-14-19(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 450.00 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).