1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide

C16H16ClN3O6S2 — CID 24563316

IUPAC1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O6S2/c1-9-5-11-6-12(27(18,23)24)3-4-15(11)19(9)28(25,26)13-7-14(17)10(2)16(8-13)20(21)22/h3-4,6-9H,5H2,1-2H3,(H2,18,23,24)
InChIKeyNEEZJKFYZVFLFP-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide

1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 24563316) has the molecular formula C16H16ClN3O6S2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID24563316
Molecular FormulaC16H16ClN3O6S2
Molecular Weight445.91 g/mol
Exact Mass445.02
IUPAC Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O6S2/c1-9-5-11-6-12(27(18,23)24)3-4-15(11)19(9)28(25,26)13-7-14(17)10(2)16(8-13)20(21)22/h3-4,6-9H,5H2,1-2H3,(H2,18,23,24)
InChIKeyNEEZJKFYZVFLFP-UHFFFAOYSA-N
XLogP2.34
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 1253684
1-(2,5-dimethylphenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556091
2-methyl-5-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 55460783
ethyl 4-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24556093
1-(2,4-difluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556080
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
(2S)-2-methyl-1-(2-phenylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 39977365
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55681595
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
5-bromo-1-(4-chlorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239520
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 24563316) is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide is Cc1c(Cl)cc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is NEEZJKFYZVFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S2/c1-9-5-11-6-12(27(18,23)24)3-4-15(11)19(9)28(25,26)13-7-14(17)10(2)16(8-13)20(21)22/h3-4,6-9H,5H2,1-2H3,(H2,18,23,24).
What are the key properties of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide?
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 445.91 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 24563316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).