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

C10H11N3O4S3 — CID 80747034

IUPAC5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C10H11N3O4S3/c1-6-2-3-18-8(6)5-12-20(16,17)9-4-7(13(14)15)10(11)19-9/h2-4,12H,5,11H2,1H3
InChIKeyCVUVAIJTNVLLJQ-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.09
Rot. Bonds5

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

5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80747034) has the molecular formula C10H11N3O4S3 and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80747034
Molecular FormulaC10H11N3O4S3
Molecular Weight333.42 g/mol
Exact Mass332.99
IUPAC Name5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C10H11N3O4S3/c1-6-2-3-18-8(6)5-12-20(16,17)9-4-7(13(14)15)10(11)19-9/h2-4,12H,5,11H2,1H3
InChIKeyCVUVAIJTNVLLJQ-UHFFFAOYSA-N
XLogP2.09
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.09
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-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80727859
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80745499
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730863
5-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 106376706
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
5-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106049683
5-amino-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102700474
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80747034) is 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is Cc1ccsc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is CVUVAIJTNVLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S3/c1-6-2-3-18-8(6)5-12-20(16,17)9-4-7(13(14)15)10(11)19-9/h2-4,12H,5,11H2,1H3.
What are the key properties of 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 333.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80747034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).