1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate

C22H24N2O6S — CID 169372969

IUPAC1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N2O6S/c1-14-6-10-17(11-7-14)31(27,28)23-16-9-8-15-12-19(20(25)29-5)24(18(15)13-16)21(26)30-22(2,3)4/h6-13,23H,1-5H3
InChIKeyFYQDPGWESLTSFT-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.32
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate (PubChem CID 169372969) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
PubChem CID169372969
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N2O6S/c1-14-6-10-17(11-7-14)31(27,28)23-16-9-8-15-12-19(20(25)29-5)24(18(15)13-16)21(26)30-22(2,3)4/h6-13,23H,1-5H3
InChIKeyFYQDPGWESLTSFT-UHFFFAOYSA-N
XLogP4.32
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54080223
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259470
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
N-(1,3-dimethylindol-6-yl)-4-methylbenzenesulfonamide
CID 169371827
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
N-methoxy-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 27745145
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate (CID 169372969) is 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate is COC(=O)c1cc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate?
The InChIKey is FYQDPGWESLTSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14-6-10-17(11-7-14)31(27,28)23-16-9-8-15-12-19(20(25)29-5)24(18(15)13-16)21(26)30-22(2,3)4/h6-13,23H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate has a molecular weight of 444.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate is sourced from PubChem (CID 169372969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).