ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate

C29H25FN2O4S — CID 166175362

IUPACethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(F)c3)c1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1n2C
InChIInChI=1S/C29H25FN2O4S/c1-4-36-29(33)23-17-25-27(22-10-5-6-11-24(22)32(25)3)26(19-8-7-9-20(30)16-19)28(23)31-37(34,35)21-14-12-18(2)13-15-21/h5-17,31H,4H2,1-3H3
InChIKeyAFGBAYYKDCODTM-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.42
Rot. Bonds6

About ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate

ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate (PubChem CID 166175362) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
PubChem CID166175362
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC Nameethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
SMILESCCOC(=O)c1cc2c(c(-c3cccc(F)c3)c1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1n2C
InChIInChI=1S/C29H25FN2O4S/c1-4-36-29(33)23-17-25-27(22-10-5-6-11-24(22)32(25)3)26(19-8-7-9-20(30)16-19)28(23)31-37(34,35)21-14-12-18(2)13-15-21/h5-17,31H,4H2,1-3H3
InChIKeyAFGBAYYKDCODTM-UHFFFAOYSA-N
XLogP6.42
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate (CID 166175362) is ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate is CCOC(=O)c1cc2c(c(-c3cccc(F)c3)c1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1n2C.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate?
The InChIKey is AFGBAYYKDCODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-4-36-29(33)23-17-25-27(22-10-5-6-11-24(22)32(25)3)26(19-8-7-9-20(30)16-19)28(23)31-37(34,35)21-14-12-18(2)13-15-21/h5-17,31H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate?
ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-9-methyl-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate is sourced from PubChem (CID 166175362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).