5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide

C12H11BrN2O4S2 — CID 79923088

IUPAC5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-8-5-11(20-12(8)13)21(18,19)14-7-9-3-2-4-10(6-9)15(16)17/h2-6,14H,7H2,1H3
InChIKeyXDYRVKHTQDSOJZ-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.21
Rot. Bonds5

About 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide

5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide (PubChem CID 79923088) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
PubChem CID79923088
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-8-5-11(20-12(8)13)21(18,19)14-7-9-3-2-4-10(6-9)15(16)17/h2-6,14H,7H2,1H3
InChIKeyXDYRVKHTQDSOJZ-UHFFFAOYSA-N
XLogP3.21
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.21
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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Related Compounds

N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-4-methylthiophene-2-sulfonamide
CID 107232063
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
5-bromo-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-sulfonamide
CID 79939263
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
5-bromo-N-[3-(ethylaminomethyl)phenyl]-4-methylthiophene-2-sulfonamide
CID 79998136
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylthiophene-2-sulfonamide
CID 79987387
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide (CID 79923088) is 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is XDYRVKHTQDSOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-8-5-11(20-12(8)13)21(18,19)14-7-9-3-2-4-10(6-9)15(16)17/h2-6,14H,7H2,1H3.
What are the key properties of 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide?
5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 391.27 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 79923088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).