4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid

C24H23N3O4S — CID 142767152

IUPAC4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid
SMILESCC1(C)c2cc(C3CCN(S(=O)(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H23N3O4S/c1-24(2)19-12-16(15-7-9-27(10-8-15)32(29,30)31)4-6-17(19)22(28)21-18-5-3-14(13-25)11-20(18)26-23(21)24/h3-6,11-12,15,26H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyBBVDTKXBDSGNOT-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.89
Rot. Bonds2

About 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid

4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid (PubChem CID 142767152) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid
PubChem CID142767152
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid
SMILESCC1(C)c2cc(C3CCN(S(=O)(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H23N3O4S/c1-24(2)19-12-16(15-7-9-27(10-8-15)32(29,30)31)4-6-17(19)22(28)21-18-5-3-14(13-25)11-20(18)26-23(21)24/h3-6,11-12,15,26H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyBBVDTKXBDSGNOT-UHFFFAOYSA-N
XLogP3.89
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate
CID 163581049
4-(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 70195507
6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
6,6-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834245
8-[(1-aminosulfanylpiperidin-4-yl)methyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211180
3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
CID 142767153
8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834612
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211326
8-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834399
1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
CID 142767150
3-cyano-6,6-dimethyl-8-(1-methylpiperidin-4-yl)oxy-11-oxo-9-(sulfinoamino)-5H-benzo[b]carbazole
CID 118670072
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid?
The IUPAC name of 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid (CID 142767152) is 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid.
What is the SMILES notation for 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid?
The canonical SMILES for 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid is CC1(C)c2cc(C3CCN(S(=O)(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid?
The InChIKey is BBVDTKXBDSGNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-24(2)19-12-16(15-7-9-27(10-8-15)32(29,30)31)4-6-17(19)22(28)21-18-5-3-14(13-25)11-20(18)26-23(21)24/h3-6,11-12,15,26H,7-10H2,1-2H3,(H,29,30,31).
What are the key properties of 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid?
4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid has a molecular weight of 449.53 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidine-1-sulfonic acid is sourced from PubChem (CID 142767152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).