9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

C29H32N2O3S — CID 137387862

IUPAC9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCCCC2)cc1
InChIInChI=1S/C29H32N2O3S/c1-2-35(33,34)24-15-12-21(13-16-24)19-30-29(32)23-14-17-28-26(18-23)25-10-6-7-11-27(25)31(28)20-22-8-4-3-5-9-22/h6-7,10-18,22H,2-5,8-9,19-20H2,1H3,(H,30,32)
InChIKeyNFOCHEKGCNGGKY-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.10
Rot. Bonds7

About 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide (PubChem CID 137387862) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
PubChem CID137387862
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCCCC2)cc1
InChIInChI=1S/C29H32N2O3S/c1-2-35(33,34)24-15-12-21(13-16-24)19-30-29(32)23-14-17-28-26(18-23)25-10-6-7-11-27(25)31(28)20-22-8-4-3-5-9-22/h6-7,10-18,22H,2-5,8-9,19-20H2,1H3,(H,30,32)
InChIKeyNFOCHEKGCNGGKY-UHFFFAOYSA-N
XLogP6.10
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide?
The IUPAC name of 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide (CID 137387862) is 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide.
What is the SMILES notation for 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide?
The canonical SMILES for 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCCCC2)cc1.
What is the InChIKey of 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide?
The InChIKey is NFOCHEKGCNGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-2-35(33,34)24-15-12-21(13-16-24)19-30-29(32)23-14-17-28-26(18-23)25-10-6-7-11-27(25)31(28)20-22-8-4-3-5-9-22/h6-7,10-18,22H,2-5,8-9,19-20H2,1H3,(H,30,32).
What are the key properties of 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide?
9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide is sourced from PubChem (CID 137387862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).