5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide

C11H10ClN3O4S2 — CID 80745499

IUPAC5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4S2/c12-8-3-1-7(2-4-8)6-14-21(18,19)10-5-9(15(16)17)11(13)20-10/h1-5,14H,6,13H2
InChIKeyVCJVYRGCWUALEF-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.37
Rot. Bonds5

About 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80745499) has the molecular formula C11H10ClN3O4S2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80745499
Molecular FormulaC11H10ClN3O4S2
Molecular Weight347.81 g/mol
Exact Mass346.98
IUPAC Name5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4S2/c12-8-3-1-7(2-4-8)6-14-21(18,19)10-5-9(15(16)17)11(13)20-10/h1-5,14H,6,13H2
InChIKeyVCJVYRGCWUALEF-UHFFFAOYSA-N
XLogP2.37
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.37
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

5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80747034
5-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730863
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 106376706
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80727843
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80745499) is 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is VCJVYRGCWUALEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S2/c12-8-3-1-7(2-4-8)6-14-21(18,19)10-5-9(15(16)17)11(13)20-10/h1-5,14H,6,13H2.
What are the key properties of 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 347.81 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80745499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).