N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C22H29N3O3S — CID 99969605

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-17-4-8-20(9-5-17)18(2)23-22(26)21-10-6-19(7-11-21)16-29(27,28)25-14-12-24(3)13-15-25/h4-11,18H,12-16H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyVXYONRXLCMZGGQ-GOSISDBHSA-N
MW415.56 g/mol
LogP2.56
Rot. Bonds6

About N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969605) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969605
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-17-4-8-20(9-5-17)18(2)23-22(26)21-10-6-19(7-11-21)16-29(27,28)25-14-12-24(3)13-15-25/h4-11,18H,12-16H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyVXYONRXLCMZGGQ-GOSISDBHSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-[(1R)-1-(4-methylphenyl)ethyl]-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 38000089
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 97267629
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 133189152
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969635
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396866
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865
N-[1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43909251
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 93487370
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968784
N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969605) is N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is VXYONRXLCMZGGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17-4-8-20(9-5-17)18(2)23-22(26)21-10-6-19(7-11-21)16-29(27,28)25-14-12-24(3)13-15-25/h4-11,18H,12-16H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 415.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).