2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile

C21H18N2O3S — CID 139233286

IUPAC2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C(=O)C(CC#N)CC3)cc1
InChIInChI=1S/C21H18N2O3S/c1-14-6-9-16(10-7-14)27(25,26)23-18-5-3-2-4-17(18)20-19(23)11-8-15(12-13-22)21(20)24/h2-7,9-10,15H,8,11-12H2,1H3
InChIKeyBXHAWDYHJJRGPL-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.85
Rot. Bonds3

About 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile

2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile (PubChem CID 139233286) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile
PubChem CID139233286
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C(=O)C(CC#N)CC3)cc1
InChIInChI=1S/C21H18N2O3S/c1-14-6-9-16(10-7-14)27(25,26)23-18-5-3-2-4-17(18)20-19(23)11-8-15(12-13-22)21(20)24/h2-7,9-10,15H,8,11-12H2,1H3
InChIKeyBXHAWDYHJJRGPL-UHFFFAOYSA-N
XLogP3.85
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-methylphenyl)sulfonyl-5,6-dihydrobenzo[c]carbazole-1,4-dione
CID 132577368
9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
CID 67885757
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile?
The IUPAC name of 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile (CID 139233286) is 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile?
The canonical SMILES for 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C(=O)C(CC#N)CC3)cc1.
What is the InChIKey of 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile?
The InChIKey is BXHAWDYHJJRGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-6-9-16(10-7-14)27(25,26)23-18-5-3-2-4-17(18)20-19(23)11-8-15(12-13-22)21(20)24/h2-7,9-10,15H,8,11-12H2,1H3.
What are the key properties of 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile?
2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile has a molecular weight of 378.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile is sourced from PubChem (CID 139233286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).