2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile

C23H19N3O2S — CID 42108489

IUPAC2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile
SMILESCCn1c2ccccc2c2ccc(NC=C(C#N)S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C23H19N3O2S/c1-2-26-22-11-7-6-10-20(22)21-13-12-17(14-23(21)26)25-16-19(15-24)29(27,28)18-8-4-3-5-9-18/h3-14,16,25H,2H2,1H3
InChIKeyKDDTYLJYLZWPJI-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.07
Rot. Bonds5

About 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile

2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile (PubChem CID 42108489) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile
PubChem CID42108489
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile
SMILESCCn1c2ccccc2c2ccc(NC=C(C#N)S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C23H19N3O2S/c1-2-26-22-11-7-6-10-20(22)21-13-12-17(14-23(21)26)25-16-19(15-24)29(27,28)18-8-4-3-5-9-18/h3-14,16,25H,2H2,1H3
InChIKeyKDDTYLJYLZWPJI-UHFFFAOYSA-N
XLogP5.07
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
2-[(9-ethylcarbazol-2-yl)methylidene]propanedinitrile
CID 88823200
2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
CID 11157644
2-[benzenesulfonyl(ethyl)amino]-N-(9-ethylcarbazol-3-yl)acetamide
CID 45372945
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] thiocyanate
CID 74655425
(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
CID 45029403
N-[(1E)-buta-1,3-dienyl]-9-ethylcarbazol-3-amine
CID 144914531
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
1-N'-(9-ethylcarbazol-3-yl)-1-N-(4-methylsulfonylphenyl)ethene-1,1-diamine
CID 139459366
(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
CID 2819281
9-ethyl-2-methylcarbazole
CID 19788789

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile (CID 42108489) is 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile is CCn1c2ccccc2c2ccc(NC=C(C#N)S(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile?
The InChIKey is KDDTYLJYLZWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-2-26-22-11-7-6-10-20(22)21-13-12-17(14-23(21)26)25-16-19(15-24)29(27,28)18-8-4-3-5-9-18/h3-14,16,25H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile has a molecular weight of 401.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[(9-ethylcarbazol-2-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 42108489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).