5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide

C13H15ClN2O3S2 — CID 106434445

IUPAC5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)NCC(O)c1ccsc1
InChIInChI=1S/C13H15ClN2O3S2/c1-8-4-10(14)11(15)5-13(8)21(18,19)16-6-12(17)9-2-3-20-7-9/h2-5,7,12,16-17H,6,15H2,1H3
InChIKeyOBIHECAMZGLBLK-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.30
Rot. Bonds5

About 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide

5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide (PubChem CID 106434445) has the molecular formula C13H15ClN2O3S2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide
PubChem CID106434445
Molecular FormulaC13H15ClN2O3S2
Molecular Weight346.86 g/mol
Exact Mass346.02
IUPAC Name5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)NCC(O)c1ccsc1
InChIInChI=1S/C13H15ClN2O3S2/c1-8-4-10(14)11(15)5-13(8)21(18,19)16-6-12(17)9-2-3-20-7-9/h2-5,7,12,16-17H,6,15H2,1H3
InChIKeyOBIHECAMZGLBLK-UHFFFAOYSA-N
XLogP2.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzenesulfonamide
CID 75477657
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methylbenzenesulfonamide
CID 106434406
5-chloro-N-(3-hydroxy-3-thiophen-3-ylpropyl)-2-methylbenzenesulfonamide
CID 121132222
5-chloro-N-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-2-methoxybenzenesulfonamide
CID 52906915
2-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)pyridine-3-sulfonamide
CID 104600318
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methoxybenzenesulfonamide
CID 90496616
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 90496558
2,4-dichloro-N-(2-methoxy-2-thiophen-3-ylethyl)-5-methylbenzenesulfonamide
CID 90584085
3-amino-5-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 106434424
3-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 106434334
4-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methylbenzenesulfonamide
CID 47031514
5-amino-2-chloro-N-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 107213312

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide (CID 106434445) is 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide is Cc1cc(Cl)c(N)cc1S(=O)(=O)NCC(O)c1ccsc1.
What is the InChIKey of 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide?
The InChIKey is OBIHECAMZGLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S2/c1-8-4-10(14)11(15)5-13(8)21(18,19)16-6-12(17)9-2-3-20-7-9/h2-5,7,12,16-17H,6,15H2,1H3.
What are the key properties of 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide?
5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide has a molecular weight of 346.86 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106434445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).