N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide

C13H15N3O4S2 — CID 75378811

IUPACN-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H15N3O4S2/c1-9-3-5-12(16(17)18)11(7-9)15-8-10-4-6-13(21-10)22(19,20)14-2/h3-7,14-15H,8H2,1-2H3
InChIKeyJMTPFFKQSOCANL-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.48
Rot. Bonds6

About N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide

N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide (PubChem CID 75378811) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide
PubChem CID75378811
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC NameN-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H15N3O4S2/c1-9-3-5-12(16(17)18)11(7-9)15-8-10-4-6-13(21-10)22(19,20)14-2/h3-7,14-15H,8H2,1-2H3
InChIKeyJMTPFFKQSOCANL-UHFFFAOYSA-N
XLogP2.48
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
CID 89060793
CID 89060793
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
5-bromo-N-(4-methyl-2-nitrophenyl)thiophene-2-sulfonamide
CID 60640598

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide (CID 75378811) is N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide is CNS(=O)(=O)c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])s1.
What is the InChIKey of N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide?
The InChIKey is JMTPFFKQSOCANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-9-3-5-12(16(17)18)11(7-9)15-8-10-4-6-13(21-10)22(19,20)14-2/h3-7,14-15H,8H2,1-2H3.
What are the key properties of N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide?
N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide has a molecular weight of 341.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 75378811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).