3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C12H12ClFN2O2S2 — CID 61125776

IUPAC3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H12ClFN2O2S2/c1-16(7-8-2-5-12(13)19-8)20(17,18)9-3-4-10(14)11(15)6-9/h2-6H,7,15H2,1H3
InChIKeyDANUFJVGKRNCER-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.94
Rot. Bonds4

About 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 61125776) has the molecular formula C12H12ClFN2O2S2 and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID61125776
Molecular FormulaC12H12ClFN2O2S2
Molecular Weight334.83 g/mol
Exact Mass334.00
IUPAC Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H12ClFN2O2S2/c1-16(7-8-2-5-12(13)19-8)20(17,18)9-3-4-10(14)11(15)6-9/h2-6H,7,15H2,1H3
InChIKeyDANUFJVGKRNCER-UHFFFAOYSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 9302132
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 61125967
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
CID 54978657
3-amino-4-fluoro-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 61422118
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
CID 61116554
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842225
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 61125776) is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is DANUFJVGKRNCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S2/c1-16(7-8-2-5-12(13)19-8)20(17,18)9-3-4-10(14)11(15)6-9/h2-6H,7,15H2,1H3.
What are the key properties of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 61125776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).