1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide

C16H17N3O4S — CID 60505069

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESCc1c(CN2CCc3cc(S(N)(=O)=O)ccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-13(3-2-4-15(11)19(20)21)10-18-8-7-12-9-14(24(17,22)23)5-6-16(12)18/h2-6,9H,7-8,10H2,1H3,(H2,17,22,23)
InChIKeyQBPGAEFZCWNLRP-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide

1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 60505069) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID60505069
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESCc1c(CN2CCc3cc(S(N)(=O)=O)ccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-13(3-2-4-15(11)19(20)21)10-18-8-7-12-9-14(24(17,22)23)5-6-16(12)18/h2-6,9H,7-8,10H2,1H3,(H2,17,22,23)
InChIKeyQBPGAEFZCWNLRP-UHFFFAOYSA-N
XLogP2.11
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide (CID 60505069) is 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide is Cc1c(CN2CCc3cc(S(N)(=O)=O)ccc32)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is QBPGAEFZCWNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-11-13(3-2-4-15(11)19(20)21)10-18-8-7-12-9-14(24(17,22)23)5-6-16(12)18/h2-6,9H,7-8,10H2,1H3,(H2,17,22,23).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide?
1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 60505069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).