2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

C24H24N2O5S — CID 28576245

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccccc1[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H24N2O5S/c1-17-8-6-7-11-20(17)24(18-9-4-3-5-10-18)25-23(27)15-26(32(2,28)29)19-12-13-21-22(14-19)31-16-30-21/h3-14,24H,15-16H2,1-2H3,(H,25,27)/t24-/m0/s1
InChIKeyNZDPQYNVBFLRTO-DEOSSOPVSA-N
MW452.53 g/mol
LogP3.40
Rot. Bonds7

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 28576245) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID28576245
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccccc1[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H24N2O5S/c1-17-8-6-7-11-20(17)24(18-9-4-3-5-10-18)25-23(27)15-26(32(2,28)29)19-12-13-21-22(14-19)31-16-30-21/h3-14,24H,15-16H2,1-2H3,(H,25,27)/t24-/m0/s1
InChIKeyNZDPQYNVBFLRTO-DEOSSOPVSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43876677
2-(4-iodo-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43876173
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 92678174
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217892
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885253
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30380028
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
CID 93172718
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 99957493
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30305238

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (CID 28576245) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is Cc1ccccc1[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is NZDPQYNVBFLRTO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-17-8-6-7-11-20(17)24(18-9-4-3-5-10-18)25-23(27)15-26(32(2,28)29)19-12-13-21-22(14-19)31-16-30-21/h3-14,24H,15-16H2,1-2H3,(H,25,27)/t24-/m0/s1.
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 28576245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).