3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide

C19H21N3O4S — CID 140558340

IUPAC3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)Cn1ccc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-12-10-17(22(23)24)19(27(20,25)26)14(3)18(12)13(2)11-21-9-8-15-6-4-5-7-16(15)21/h4-10,13H,11H2,1-3H3,(H2,20,25,26)/t13-/m1/s1
InChIKeyKUKGZICZMOEYQW-CYBMUJFWSA-N
MW387.46 g/mol
LogP3.62
Rot. Bonds5

About 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide

3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 140558340) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
PubChem CID140558340
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)Cn1ccc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-12-10-17(22(23)24)19(27(20,25)26)14(3)18(12)13(2)11-21-9-8-15-6-4-5-7-16(15)21/h4-10,13H,11H2,1-3H3,(H2,20,25,26)/t13-/m1/s1
InChIKeyKUKGZICZMOEYQW-CYBMUJFWSA-N
XLogP3.62
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.62
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'}

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
CID 140558332
1-indol-1-ylpropan-2-amine
CID 20806570
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
3-indol-1-yl-2-methylpropanamide
CID 63811423
2,4-dimethyl-N-[(2S)-1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 25205965
2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 74428550
2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide
CID 25205814
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
1-indol-1-yl-N,N-dimethylpropan-2-amine
CID 154694251
(2S)-3-indol-1-yl-2-methylpropan-1-ol
CID 139469635
1-[(3-fluoro-5-nitrophenyl)methyl]indole
CID 115981427
1-(3-methylbutyl)-6-nitroindole
CID 116621059

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide (CID 140558340) is 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)Cn1ccc2ccccc21.
What is the InChIKey of 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is KUKGZICZMOEYQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-10-17(22(23)24)19(27(20,25)26)14(3)18(12)13(2)11-21-9-8-15-6-4-5-7-16(15)21/h4-10,13H,11H2,1-3H3,(H2,20,25,26)/t13-/m1/s1.
What are the key properties of 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 387.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 140558340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).