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

C10H9ClN2O4S3 — CID 80742321

IUPAC5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H9ClN2O4S3/c1-6-4-18-5-7(6)3-12-20(16,17)9-2-8(13(14)15)10(11)19-9/h2,4-5,12H,3H2,1H3
InChIKeyLAGAYRIXUPQGGK-UHFFFAOYSA-N
MW352.85 g/mol
LogP3.16
Rot. Bonds5

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

5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80742321) has the molecular formula C10H9ClN2O4S3 and a molecular weight of 352.85 g/mol. Its IUPAC name is 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80742321
Molecular FormulaC10H9ClN2O4S3
Molecular Weight352.85 g/mol
Exact Mass351.94
IUPAC Name5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H9ClN2O4S3/c1-6-4-18-5-7(6)3-12-20(16,17)9-2-8(13(14)15)10(11)19-9/h2,4-5,12H,3H2,1H3
InChIKeyLAGAYRIXUPQGGK-UHFFFAOYSA-N
XLogP3.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80741842
5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
CID 80741647
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742542

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80742321) is 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide is Cc1cscc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is LAGAYRIXUPQGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S3/c1-6-4-18-5-7(6)3-12-20(16,17)9-2-8(13(14)15)10(11)19-9/h2,4-5,12H,3H2,1H3.
What are the key properties of 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 352.85 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).