N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide

C16H15N3O4S — CID 24793671

IUPACN-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H15N3O4S/c1-11-3-5-12(6-4-11)18(2)24(22,23)16-10-17-15-8-7-13(19(20)21)9-14(15)16/h3-10,17H,1-2H3
InChIKeyDVTMWKHQWZFQOZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.21
Rot. Bonds4

About N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide

N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide (PubChem CID 24793671) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide
PubChem CID24793671
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H15N3O4S/c1-11-3-5-12(6-4-11)18(2)24(22,23)16-10-17-15-8-7-13(19(20)21)9-14(15)16/h3-10,17H,1-2H3
InChIKeyDVTMWKHQWZFQOZ-UHFFFAOYSA-N
XLogP3.21
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide (CID 24793671) is N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide is Cc1ccc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide?
The InChIKey is DVTMWKHQWZFQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-11-3-5-12(6-4-11)18(2)24(22,23)16-10-17-15-8-7-13(19(20)21)9-14(15)16/h3-10,17H,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide?
N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide has a molecular weight of 345.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide is sourced from PubChem (CID 24793671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).