dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate

C21H22N2O7S — CID 131842012

IUPACdimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N2O7S/c1-12-7-14-11-18(5-6-19(14)23(12)13(2)24)31(27,28)22-17-9-15(20(25)29-3)8-16(10-17)21(26)30-4/h5-6,8-12,22H,7H2,1-4H3
InChIKeyYEZWPZFCKQQDLL-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.36
Rot. Bonds5

About dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 131842012) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID131842012
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namedimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N2O7S/c1-12-7-14-11-18(5-6-19(14)23(12)13(2)24)31(27,28)22-17-9-15(20(25)29-3)8-16(10-17)21(26)30-4/h5-6,8-12,22H,7H2,1-4H3
InChIKeyYEZWPZFCKQQDLL-UHFFFAOYSA-N
XLogP2.36
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-acetyl-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 51299300
N-[4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]phenyl]acetamide
CID 28737727
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
(2S)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637750
(2R)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637751
1-acetyl-2-methyl-N-[4-(propylsulfamoyl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 43053461
1-acetyl-N-(5-chloro-2-methoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 15996791
N-[3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 43055164
(2S)-1-acetyl-N-(cyclooctylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 97024862
1-(cyclobutanecarbonyl)-N-(3,5-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911656
(2R)-1-acetyl-2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 51963359
1-acetyl-2-iodo-N-phenyl-2,3-dihydroindole-5-sulfonamide
CID 89426561

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate (CID 131842012) is dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is YEZWPZFCKQQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-12-7-14-11-18(5-6-19(14)23(12)13(2)24)31(27,28)22-17-9-15(20(25)29-3)8-16(10-17)21(26)30-4/h5-6,8-12,22H,7H2,1-4H3.
What are the key properties of dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 131842012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).