5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

C11H13N3O4S3 — CID 80727859

IUPAC5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S3/c1-7-3-4-19-9(7)6-13-21(17,18)10-5-8(14(15)16)11(12-2)20-10/h3-5,12-13H,6H2,1-2H3
InChIKeyGOCCGWRPHZXXHZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.55
Rot. Bonds6

About 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80727859) has the molecular formula C11H13N3O4S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80727859
Molecular FormulaC11H13N3O4S3
Molecular Weight347.44 g/mol
Exact Mass347.01
IUPAC Name5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S3/c1-7-3-4-19-9(7)6-13-21(17,18)10-5-8(14(15)16)11(12-2)20-10/h3-5,12-13H,6H2,1-2H3
InChIKeyGOCCGWRPHZXXHZ-UHFFFAOYSA-N
XLogP2.55
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80747034
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731327
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588
5-(methylamino)-4-nitro-N-pyridin-3-ylthiophene-2-sulfonamide
CID 80747191
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 2811533
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80727859) is 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCc2sccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is GOCCGWRPHZXXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S3/c1-7-3-4-19-9(7)6-13-21(17,18)10-5-8(14(15)16)11(12-2)20-10/h3-5,12-13H,6H2,1-2H3.
What are the key properties of 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).