3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

C16H16N4O2S — CID 175207184

IUPAC3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])c3ccc(C)cc32)cc1
InChIInChI=1S/C16H16N4O2S/c1-11-3-6-13(7-4-11)23(21,22)20-10-15(18-19-17)14-8-5-12(2)9-16(14)20/h3-9,15H,10H2,1-2H3
InChIKeyNTSTWRAUBCIUFW-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.86
Rot. Bonds3

About 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 175207184) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID175207184
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])c3ccc(C)cc32)cc1
InChIInChI=1S/C16H16N4O2S/c1-11-3-6-13(7-4-11)23(21,22)20-10-15(18-19-17)14-8-5-12(2)9-16(14)20/h3-9,15H,10H2,1-2H3
InChIKeyNTSTWRAUBCIUFW-UHFFFAOYSA-N
XLogP3.86
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-5-ethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207178
methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 175204048
5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one
CID 134878832
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 95080404

Frequently Asked Questions

What is the IUPAC name of 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (CID 175207184) is 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])c3ccc(C)cc32)cc1.
What is the InChIKey of 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is NTSTWRAUBCIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-3-6-13(7-4-11)23(21,22)20-10-15(18-19-17)14-8-5-12(2)9-16(14)20/h3-9,15H,10H2,1-2H3.
What are the key properties of 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 328.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 175207184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).