(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide

C9H11N3O5S — CID 142458109

IUPAC(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@H](CO)C2
InChIInChI=1S/C9H11N3O5S/c10-18(16,17)7-2-5-1-6(4-13)11-9(5)8(3-7)12(14)15/h2-3,6,11,13H,1,4H2,(H2,10,16,17)/t6-/m0/s1
InChIKeyNVQJRHBRPYHHLZ-LURJTMIESA-N
MW273.27 g/mol
LogP-0.43
Rot. Bonds3

About (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide

(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide (PubChem CID 142458109) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
PubChem CID142458109
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Name(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@H](CO)C2
InChIInChI=1S/C9H11N3O5S/c10-18(16,17)7-2-5-1-6(4-13)11-9(5)8(3-7)12(14)15/h2-3,6,11,13H,1,4H2,(H2,10,16,17)/t6-/m0/s1
InChIKeyNVQJRHBRPYHHLZ-LURJTMIESA-N
XLogP-0.43
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
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

6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide
CID 168730201
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 146472441
ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 70928785
3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate
CID 174238793
3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide
CID 146472447
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide
CID 90410498
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
CID 21320411
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
3-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 162470604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide (CID 142458109) is (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide is NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@H](CO)C2.
What is the InChIKey of (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide?
The InChIKey is NVQJRHBRPYHHLZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O5S/c10-18(16,17)7-2-5-1-6(4-13)11-9(5)8(3-7)12(14)15/h2-3,6,11,13H,1,4H2,(H2,10,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide?
(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide has a molecular weight of 273.27 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide is sourced from PubChem (CID 142458109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).