8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene

C23H25N3O3S2 — CID 143753082

IUPAC8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene
SMILESC=CC.CNS(=O)(=O)c1cc(SNc2ccc(C)cc2C)c2c3c(cccc13)C(=O)N2
InChIInChI=1S/C20H19N3O3S2.C3H6/c1-11-7-8-15(12(2)9-11)23-27-16-10-17(28(25,26)21-3)13-5-4-6-14-18(13)19(16)22-20(14)24;1-3-2/h4-10,21,23H,1-3H3,(H,22,24);3H,1H2,2H3
InChIKeyLKGIHBYUVJDIAN-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.24
Rot. Bonds5

About 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene

8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene (PubChem CID 143753082) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene.

Molecular Properties

Compound Name8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene
PubChem CID143753082
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene
SMILESC=CC.CNS(=O)(=O)c1cc(SNc2ccc(C)cc2C)c2c3c(cccc13)C(=O)N2
InChIInChI=1S/C20H19N3O3S2.C3H6/c1-11-7-8-15(12(2)9-11)23-27-16-10-17(28(25,26)21-3)13-5-4-6-14-18(13)19(16)22-20(14)24;1-3-2/h4-10,21,23H,1-3H3,(H,22,24);3H,1H2,2H3
InChIKeyLKGIHBYUVJDIAN-UHFFFAOYSA-N
XLogP5.24
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene?
The IUPAC name of 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene (CID 143753082) is 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene.
What is the SMILES notation for 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene?
The canonical SMILES for 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene is C=CC.CNS(=O)(=O)c1cc(SNc2ccc(C)cc2C)c2c3c(cccc13)C(=O)N2.
What is the InChIKey of 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene?
The InChIKey is LKGIHBYUVJDIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2.C3H6/c1-11-7-8-15(12(2)9-11)23-27-16-10-17(28(25,26)21-3)13-5-4-6-14-18(13)19(16)22-20(14)24;1-3-2/h4-10,21,23H,1-3H3,(H,22,24);3H,1H2,2H3.
What are the key properties of 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene?
8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene has a molecular weight of 455.61 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethylanilino)sulfanyl-N-methyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide;prop-1-ene is sourced from PubChem (CID 143753082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).