3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C12H13N3O4S2 — CID 82846661

IUPAC3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-13-11-7-10(4-5-12(11)15(16)17)21(18,19)14-8-9-3-2-6-20-9/h2-7,13-14H,8H2,1H3
InChIKeyXWGIVQVOIALMDS-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.18
Rot. Bonds6

About 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 82846661) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID82846661
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-13-11-7-10(4-5-12(11)15(16)17)21(18,19)14-8-9-3-2-6-20-9/h2-7,13-14H,8H2,1H3
InChIKeyXWGIVQVOIALMDS-UHFFFAOYSA-N
XLogP2.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.18
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-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223
N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 3453501
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
3-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43363753
4-iodo-3-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35202847
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
4-amino-N-ethyl-3-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 82899224

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 82846661) is 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is CNc1cc(S(=O)(=O)NCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is XWGIVQVOIALMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-13-11-7-10(4-5-12(11)15(16)17)21(18,19)14-8-9-3-2-6-20-9/h2-7,13-14H,8H2,1H3.
What are the key properties of 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82846661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).