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

C16H17N3O6S2 — CID 71908716

IUPACN-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6S2/c1-17-27(24,25)15-5-6-16-13(10-15)7-8-18(16)26(22,23)11-12-3-2-4-14(9-12)19(20)21/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyYENKOMVKRHOKKN-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.40
Rot. Bonds6

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

N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 71908716) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID71908716
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC NameN-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6S2/c1-17-27(24,25)15-5-6-16-13(10-15)7-8-18(16)26(22,23)11-12-3-2-4-14(9-12)19(20)21/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyYENKOMVKRHOKKN-UHFFFAOYSA-N
XLogP1.40
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.40
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

2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
1-(3-fluorophenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 47784415
N-methyl-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 47784402
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
1-(2-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 47784403
1-[(3-fluorophenyl)methylsulfonyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole
CID 56587286
1-(2-chlorophenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 47784424
1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
CID 32681222
4-[1-(3-nitrophenyl)sulfonyl-2,3-dihydroindol-5-yl]morpholine
CID 110316294
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
1-[3-(3-chlorophenyl)propanoyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 51130845

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide (CID 71908716) is N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is YENKOMVKRHOKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-17-27(24,25)15-5-6-16-13(10-15)7-8-18(16)26(22,23)11-12-3-2-4-14(9-12)19(20)21/h2-6,9-10,17H,7-8,11H2,1H3.
What are the key properties of N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide?
N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 411.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 71908716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).