2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide

C23H25ClF3N3O4S — CID 10029996

IUPAC2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nc(C(C)(C)C)oc34)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H25ClF3N3O4S/c1-22(2,3)21-28-17-8-7-16(24)20(19(17)34-21)35(31,32)29-13-5-6-15(23(25,26)27)18(11-13)33-14-9-10-30(4)12-14/h5-8,11,14,29H,9-10,12H2,1-4H3/t14-/m1/s1
InChIKeyWOZMMZGCKJQGIQ-CQSZACIVSA-N
MW531.98 g/mol
LogP5.68
Rot. Bonds5

About 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide

2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide (PubChem CID 10029996) has the molecular formula C23H25ClF3N3O4S and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide
PubChem CID10029996
Molecular FormulaC23H25ClF3N3O4S
Molecular Weight531.98 g/mol
Exact Mass531.12
IUPAC Name2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nc(C(C)(C)C)oc34)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H25ClF3N3O4S/c1-22(2,3)21-28-17-8-7-16(24)20(19(17)34-21)35(31,32)29-13-5-6-15(23(25,26)27)18(11-13)33-14-9-10-30(4)12-14/h5-8,11,14,29H,9-10,12H2,1-4H3/t14-/m1/s1
InChIKeyWOZMMZGCKJQGIQ-CQSZACIVSA-N
XLogP5.68
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide?
The IUPAC name of 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide (CID 10029996) is 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nc(C(C)(C)C)oc34)ccc2C(F)(F)F)C1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide?
The InChIKey is WOZMMZGCKJQGIQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClF3N3O4S/c1-22(2,3)21-28-17-8-7-16(24)20(19(17)34-21)35(31,32)29-13-5-6-15(23(25,26)27)18(11-13)33-14-9-10-30(4)12-14/h5-8,11,14,29H,9-10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide?
2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide has a molecular weight of 531.98 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-sulfonamide is sourced from PubChem (CID 10029996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).