2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide

C14H19ClFNO5S — CID 91774576

IUPAC2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCCO)c(Cl)cc1F
InChIInChI=1S/C14H19ClFNO5S/c1-9-6-14(10(15)7-11(9)16)23(19,20)17-12-2-4-21-8-13(12)22-5-3-18/h6-7,12-13,17-18H,2-5,8H2,1H3/t12-,13-/m1/s1
InChIKeyMITDUMFZRLVVJJ-CHWSQXEVSA-N
MW367.83 g/mol
LogP1.23
Rot. Bonds6

About 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide

2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide (PubChem CID 91774576) has the molecular formula C14H19ClFNO5S and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide
PubChem CID91774576
Molecular FormulaC14H19ClFNO5S
Molecular Weight367.83 g/mol
Exact Mass367.07
IUPAC Name2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCCO)c(Cl)cc1F
InChIInChI=1S/C14H19ClFNO5S/c1-9-6-14(10(15)7-11(9)16)23(19,20)17-12-2-4-21-8-13(12)22-5-3-18/h6-7,12-13,17-18H,2-5,8H2,1H3/t12-,13-/m1/s1
InChIKeyMITDUMFZRLVVJJ-CHWSQXEVSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide (CID 91774576) is 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCCO)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide?
The InChIKey is MITDUMFZRLVVJJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19ClFNO5S/c1-9-6-14(10(15)7-11(9)16)23(19,20)17-12-2-4-21-8-13(12)22-5-3-18/h6-7,12-13,17-18H,2-5,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide?
2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide has a molecular weight of 367.83 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 91774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).