4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide

C13H18ClNO4S — CID 107271501

IUPAC4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC1(O)CCOC1C
InChIInChI=1S/C13H18ClNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8H2,1-2H3
InChIKeyXFTSGVUWRGQRJU-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.47
Rot. Bonds4

About 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide

4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 107271501) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID107271501
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC1(O)CCOC1C
InChIInChI=1S/C13H18ClNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8H2,1-2H3
InChIKeyXFTSGVUWRGQRJU-UHFFFAOYSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356
2-chloro-N-[[(2R,3S)-3-hydroxy-2-methyloxolan-3-yl]methyl]-5-propan-2-ylbenzenesulfonamide
CID 124850098
4-chloro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65121452
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271407
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylthiophene-2-sulfonamide
CID 107271510
5-amino-2-bromo-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099376
4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide (CID 107271501) is 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NCC1(O)CCOC1C.
What is the InChIKey of 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is XFTSGVUWRGQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9-7-11(14)3-4-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8H2,1-2H3.
What are the key properties of 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107271501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).