(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide

C27H27N3O6S — CID 118047678

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@H](C(=O)N(C)c1ccc2c(c1)OCO2)C1CCc2ccccc21
InChIInChI=1S/C27H27N3O6S/c1-17-7-3-6-10-24(17)37(33,34)29-27(32)28-25(21-13-11-18-8-4-5-9-20(18)21)26(31)30(2)19-12-14-22-23(15-19)36-16-35-22/h3-10,12,14-15,21,25H,11,13,16H2,1-2H3,(H2,28,29,32)/t21?,25-/m0/s1
InChIKeyUQQYNVYFEKYQFP-QBGQUKIHSA-N
MW521.60 g/mol
LogP3.47
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide (PubChem CID 118047678) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide
PubChem CID118047678
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@H](C(=O)N(C)c1ccc2c(c1)OCO2)C1CCc2ccccc21
InChIInChI=1S/C27H27N3O6S/c1-17-7-3-6-10-24(17)37(33,34)29-27(32)28-25(21-13-11-18-8-4-5-9-20(18)21)26(31)30(2)19-12-14-22-23(15-19)36-16-35-22/h3-10,12,14-15,21,25H,11,13,16H2,1-2H3,(H2,28,29,32)/t21?,25-/m0/s1
InChIKeyUQQYNVYFEKYQFP-QBGQUKIHSA-N
XLogP3.47
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
CID 122510071
3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
CID 135264839
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
CID 122509973
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
(2S)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dichlorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-[4-(2-oxopropyl)phenyl]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 158387683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide (CID 118047678) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@H](C(=O)N(C)c1ccc2c(c1)OCO2)C1CCc2ccccc21.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide?
The InChIKey is UQQYNVYFEKYQFP-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-17-7-3-6-10-24(17)37(33,34)29-27(32)28-25(21-13-11-18-8-4-5-9-20(18)21)26(31)30(2)19-12-14-22-23(15-19)36-16-35-22/h3-10,12,14-15,21,25H,11,13,16H2,1-2H3,(H2,28,29,32)/t21?,25-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide has a molecular weight of 521.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide is sourced from PubChem (CID 118047678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).