2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

C12H13N3O4S — CID 106386167

IUPAC2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H13N3O4S/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-8-10-5-6-13-7-10/h2-7,13-14H,8H2,1H3
InChIKeyYWNZVXZZVFNLGJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.71
Rot. Bonds5

About 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (PubChem CID 106386167) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
PubChem CID106386167
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H13N3O4S/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-8-10-5-6-13-7-10/h2-7,13-14H,8H2,1H3
InChIKeyYWNZVXZZVFNLGJ-UHFFFAOYSA-N
XLogP1.71
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
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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Related Compounds

N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55913266
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55914573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (CID 106386167) is 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCc1cc[nH]c1.
What is the InChIKey of 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The InChIKey is YWNZVXZZVFNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-9-3-2-4-11(15(16)17)12(9)20(18,19)14-8-10-5-6-13-7-10/h2-7,13-14H,8H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide has a molecular weight of 295.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106386167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).