2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C23H31N3O4S — CID 99969062

IUPAC2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C23H31N3O4S/c1-17-5-8-20(9-6-17)30-16-19(3)24-23(27)22-15-21(10-7-18(22)2)31(28,29)26-13-11-25(4)12-14-26/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyLNGAKVWPQJMMIF-IBGZPJMESA-N
MW445.59 g/mol
LogP2.44
Rot. Bonds7

About 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969062) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969062
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C23H31N3O4S/c1-17-5-8-20(9-6-17)30-16-19(3)24-23(27)22-15-21(10-7-18(22)2)31(28,29)26-13-11-25(4)12-14-26/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyLNGAKVWPQJMMIF-IBGZPJMESA-N
XLogP2.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99968948
2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 132665015
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969635
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682822
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968828
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 99968936
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969062) is 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(OC[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1.
What is the InChIKey of 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is LNGAKVWPQJMMIF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17-5-8-20(9-6-17)30-16-19(3)24-23(27)22-15-21(10-7-18(22)2)31(28,29)26-13-11-25(4)12-14-26/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 445.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).