3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide

C13H14F2N2O2S2 — CID 107343635

IUPAC3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(F)c(N)c2F)sc1C
InChIInChI=1S/C13H14F2N2O2S2/c1-7-5-9(20-8(7)2)6-17-21(18,19)11-4-3-10(14)13(16)12(11)15/h3-5,17H,6,16H2,1-2H3
InChIKeyRCDVFGLQIWPTEC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.70
Rot. Bonds4

About 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide

3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 107343635) has the molecular formula C13H14F2N2O2S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID107343635
Molecular FormulaC13H14F2N2O2S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(F)c(N)c2F)sc1C
InChIInChI=1S/C13H14F2N2O2S2/c1-7-5-9(20-8(7)2)6-17-21(18,19)11-4-3-10(14)13(16)12(11)15/h3-5,17H,6,16H2,1-2H3
InChIKeyRCDVFGLQIWPTEC-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 65246698
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 79570103
3-amino-2,4-difluoro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 107343564
2-amino-5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-3-sulfonamide
CID 65245319
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylbenzenesulfonamide
CID 65246264
3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246459
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 65243443
3-amino-2,4-difluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 107343653
3-amino-N-(2-bromoprop-2-enyl)-2,4-difluorobenzenesulfonamide
CID 107343821
3-amino-N-but-3-enyl-2,4-difluorobenzenesulfonamide
CID 107343822

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide (CID 107343635) is 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(F)c(N)c2F)sc1C.
What is the InChIKey of 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RCDVFGLQIWPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S2/c1-7-5-9(20-8(7)2)6-17-21(18,19)11-4-3-10(14)13(16)12(11)15/h3-5,17H,6,16H2,1-2H3.
What are the key properties of 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 332.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 107343635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).