N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C19H18F3N3O4S2 — CID 10116281

IUPACN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccon4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C19H18F3N3O4S2/c1-25-8-6-13(11-25)29-16-10-12(2-3-14(16)19(20,21)22)24-31(26,27)18-5-4-17(30-18)15-7-9-28-23-15/h2-5,7,9-10,13,24H,6,8,11H2,1H3/t13-/m0/s1
InChIKeyKZSBHGFKQLOBTI-ZDUSSCGKSA-N
MW473.50 g/mol
LogP4.31
Rot. Bonds6

About N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 10116281) has the molecular formula C19H18F3N3O4S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID10116281
Molecular FormulaC19H18F3N3O4S2
Molecular Weight473.50 g/mol
Exact Mass473.07
IUPAC NameN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccon4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C19H18F3N3O4S2/c1-25-8-6-13(11-25)29-16-10-12(2-3-14(16)19(20,21)22)24-31(26,27)18-5-4-17(30-18)15-7-9-28-23-15/h2-5,7,9-10,13,24H,6,8,11H2,1H3/t13-/m0/s1
InChIKeyKZSBHGFKQLOBTI-ZDUSSCGKSA-N
XLogP4.31
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 10116281) is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is CN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccon4)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is KZSBHGFKQLOBTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F3N3O4S2/c1-25-8-6-13(11-25)29-16-10-12(2-3-14(16)19(20,21)22)24-31(26,27)18-5-4-17(30-18)15-7-9-28-23-15/h2-5,7,9-10,13,24H,6,8,11H2,1H3/t13-/m0/s1.
What are the key properties of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 473.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 10116281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).