9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide

C26H28N2O3S — CID 174417959

IUPAC9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
SMILESCCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3ccc(S(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C26H28N2O3S/c1-3-4-5-7-18-12-15-21-24(16-18)28(23-9-6-8-22(25(21)23)26(27)29)17-19-10-13-20(14-11-19)32(2,30)31/h6,8-16H,3-5,7,17H2,1-2H3,(H2,27,29)
InChIKeyMYGSUEWZMGGWLZ-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.08
Rot. Bonds8

About 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide

9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide (PubChem CID 174417959) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide.

Molecular Properties

Compound Name9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
PubChem CID174417959
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
SMILESCCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3ccc(S(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C26H28N2O3S/c1-3-4-5-7-18-12-15-21-24(16-18)28(23-9-6-8-22(25(21)23)26(27)29)17-19-10-13-20(14-11-19)32(2,30)31/h6,8-16H,3-5,7,17H2,1-2H3,(H2,27,29)
InChIKeyMYGSUEWZMGGWLZ-UHFFFAOYSA-N
XLogP5.08
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[(4-cyanophenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174417636
9-[(4-methylsulfonylphenyl)methyl]carbazole-4-carboxamide
CID 174401073
9-[(4-methylsulfonylphenyl)methyl]-7-propan-2-ylcarbazole-4-carboxamide
CID 174414327
9-[(4-benzoylphenyl)methyl]-7-butylcarbazole-4-carboxamide
CID 175235689
9-[(2,4-dimethylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174414828
9-[(2-methylsulfonylphenyl)methyl]-7-propylcarbazole-4-carboxamide
CID 174417821
7-butyl-9-(naphthalen-1-ylmethyl)carbazole-4-carboxamide
CID 174400032
7-methyl-9-[(3-methylsulfonylphenyl)methyl]carbazole-4-carboxamide
CID 174401308
7-butyl-9-[[3-(difluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 174400322
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide
CID 174401347
7-butyl-9-[(2-ethoxyphenyl)methyl]carbazole-4-carboxamide
CID 174400416
7-propyl-9-(thiophen-3-ylmethyl)carbazole-4-carboxamide
CID 174401378

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide?
The IUPAC name of 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide (CID 174417959) is 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide.
What is the SMILES notation for 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide?
The canonical SMILES for 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide is CCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3ccc(S(C)(=O)=O)cc3)c2c1.
What is the InChIKey of 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide?
The InChIKey is MYGSUEWZMGGWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-4-5-7-18-12-15-21-24(16-18)28(23-9-6-8-22(25(21)23)26(27)29)17-19-10-13-20(14-11-19)32(2,30)31/h6,8-16H,3-5,7,17H2,1-2H3,(H2,27,29).
What are the key properties of 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide?
9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide is sourced from PubChem (CID 174417959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).