3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide

C14H16ClNO3S2 — CID 95367039

IUPAC3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccsc1[C@@H](O)CNS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClNO3S2/c1-9-6-7-20-14(9)12(17)8-16-21(18,19)13-5-3-4-11(15)10(13)2/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1
InChIKeyFBRGHYCDHXEELT-LBPRGKRZSA-N
MW345.87 g/mol
LogP3.03
Rot. Bonds5

About 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide

3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 95367039) has the molecular formula C14H16ClNO3S2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID95367039
Molecular FormulaC14H16ClNO3S2
Molecular Weight345.87 g/mol
Exact Mass345.03
IUPAC Name3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccsc1[C@@H](O)CNS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClNO3S2/c1-9-6-7-20-14(9)12(17)8-16-21(18,19)13-5-3-4-11(15)10(13)2/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1
InChIKeyFBRGHYCDHXEELT-LBPRGKRZSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2-hydroxy-2-phenylethyl)-3-thiophenesulfonamide
CID 2812772
3-chloro-4-fluoro-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 52992633
4-fluoro-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-3-methylbenzenesulfonamide
CID 56764044
1-(4-fluorophenyl)-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)methanesulfonamide
CID 56764045
2-chloro-N-(2-hydroxy-2-(thiophen-2-yl)ethyl)benzenesulfonamide
CID 71782491
2-chloro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)benzenesulfonamide
CID 71787852
(S)-2-(5-chloro-2-thienylsulfonylamino)-1-(3-methyl-2-thienyl)-1-ethanol
CID 95367031
1-(2-chlorophenyl)-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]methanesulfonamide
CID 56764052
3-chloro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)-2-methylbenzenesulfonamide
CID 71787859
1-(2-Chlorophenyl)-N-[2-methoxy-2-(thiophen-3-YL)ethyl]methanesulfonamide
CID 71804775
3-chloro-N-(3-hydroxy-3-(thiophen-3-yl)propyl)-2-methylbenzenesulfonamide
CID 86264138
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-5-chlorothiophene-2-sulfonamide
CID 91630884

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide (CID 95367039) is 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide is Cc1ccsc1[C@@H](O)CNS(=O)(=O)c1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is FBRGHYCDHXEELT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO3S2/c1-9-6-7-20-14(9)12(17)8-16-21(18,19)13-5-3-4-11(15)10(13)2/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide?
3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 345.87 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 95367039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).