2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide

C20H23N3O4S — CID 74428550

IUPAC2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)Cn2cc(C)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4S/c1-13-9-14(2)20(19(10-13)23(24)25)28(26,27)21-16(4)12-22-11-15(3)17-7-5-6-8-18(17)22/h5-11,16,21H,12H2,1-4H3
InChIKeyBSUHJYNBUCJHML-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.84
Rot. Bonds6

About 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide

2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide (PubChem CID 74428550) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
PubChem CID74428550
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)Cn2cc(C)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4S/c1-13-9-14(2)20(19(10-13)23(24)25)28(26,27)21-16(4)12-22-11-15(3)17-7-5-6-8-18(17)22/h5-11,16,21H,12H2,1-4H3
InChIKeyBSUHJYNBUCJHML-UHFFFAOYSA-N
XLogP3.84
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-N-[(2S)-1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 25205965
2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide
CID 25205814
2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 25206595
methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
CID 57473954
2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 140558326
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylindole
CID 71493856
2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide
CID 97003659
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
(2S)-3-methyl-1-(3-methylindol-1-yl)butan-2-amine
CID 59622325
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 140558367

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide (CID 74428550) is 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)Cn2cc(C)c3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide?
The InChIKey is BSUHJYNBUCJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-9-14(2)20(19(10-13)23(24)25)28(26,27)21-16(4)12-22-11-15(3)17-7-5-6-8-18(17)22/h5-11,16,21H,12H2,1-4H3.
What are the key properties of 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide?
2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 74428550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).