N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C23H31N3O4S — CID 99969635

IUPACN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-4-10-22(11-5-18)30-16-19(2)24-23(27)21-8-6-20(7-9-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyHGYHBQZAHXGBET-IBGZPJMESA-N
MW445.59 g/mol
LogP2.27
Rot. Bonds8

About N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969635) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969635
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-4-10-22(11-5-18)30-16-19(2)24-23(27)21-8-6-20(7-9-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyHGYHBQZAHXGBET-IBGZPJMESA-N
XLogP2.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132673621
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969585
4-(azepan-1-ylmethyl)-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 94013585
2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969062
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969618
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969635) is N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is Cc1ccc(OC[C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is HGYHBQZAHXGBET-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-4-10-22(11-5-18)30-16-19(2)24-23(27)21-8-6-20(7-9-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 445.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).