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

C23H31N3O4S — CID 132673621

IUPACN-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccccc1OCC(C)NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-6-4-5-7-22(18)30-16-19(2)24-23(27)21-10-8-20(9-11-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27)
InChIKeyCDJVOIPWKLFHFA-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.27
Rot. Bonds8

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

N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 132673621) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID132673621
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccccc1OCC(C)NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-6-4-5-7-22(18)30-16-19(2)24-23(27)21-10-8-20(9-11-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27)
InChIKeyCDJVOIPWKLFHFA-UHFFFAOYSA-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-[(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-[(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-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969488
N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969491
N-[1-(2-methylphenoxy)propan-2-yl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 46765429
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94623525
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
4-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 132669528
4-[ethyl(ethylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]benzamide
CID 125042751

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 132673621) is N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is Cc1ccccc1OCC(C)NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is CDJVOIPWKLFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-6-4-5-7-22(18)30-16-19(2)24-23(27)21-10-8-20(9-11-21)17-31(28,29)26-14-12-25(3)13-15-26/h4-11,19H,12-17H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[1-(2-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-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 132673621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).