N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide

C19H19ClF4N2O4S — CID 10163014

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1F
InChIInChI=1S/C19H19ClF4N2O4S/c1-26-6-5-12(10-26)30-16-7-11(3-4-14(16)20)25-31(27,28)18-9-15(21)17(29-2)8-13(18)19(22,23)24/h3-4,7-9,12,25H,5-6,10H2,1-2H3/t12-/m1/s1
InChIKeyONSQBBMKPOJBNY-GFCCVEGCSA-N
MW482.88 g/mol
LogP4.39
Rot. Bonds6

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 10163014) has the molecular formula C19H19ClF4N2O4S and a molecular weight of 482.88 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide
PubChem CID10163014
Molecular FormulaC19H19ClF4N2O4S
Molecular Weight482.88 g/mol
Exact Mass482.07
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1F
InChIInChI=1S/C19H19ClF4N2O4S/c1-26-6-5-12(10-26)30-16-7-11(3-4-14(16)20)25-31(27,28)18-9-15(21)17(29-2)8-13(18)19(22,23)24/h3-4,7-9,12,25H,5-6,10H2,1-2H3/t12-/m1/s1
InChIKeyONSQBBMKPOJBNY-GFCCVEGCSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide (CID 10163014) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide is COc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1F.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ONSQBBMKPOJBNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClF4N2O4S/c1-26-6-5-12(10-26)30-16-7-11(3-4-14(16)20)25-31(27,28)18-9-15(21)17(29-2)8-13(18)19(22,23)24/h3-4,7-9,12,25H,5-6,10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10163014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).