N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C20H17BrF3N3O4S2 — CID 25033310

IUPACN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCCC1
InChIInChI=1S/C20H17BrF3N3O4S2/c21-12-4-5-13(19(28)27-8-2-1-3-9-27)14(10-12)26-33(29,30)18-7-6-16(32-18)15-11-17(31-25-15)20(22,23)24/h4-7,10-11,26H,1-3,8-9H2
InChIKeySZJFKNMQBFKHIP-UHFFFAOYSA-N
MW564.41 g/mol
LogP5.61
Rot. Bonds5

About N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 25033310) has the molecular formula C20H17BrF3N3O4S2 and a molecular weight of 564.41 g/mol. Its IUPAC name is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID25033310
Molecular FormulaC20H17BrF3N3O4S2
Molecular Weight564.41 g/mol
Exact Mass562.98
IUPAC NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCCC1
InChIInChI=1S/C20H17BrF3N3O4S2/c21-12-4-5-13(19(28)27-8-2-1-3-9-27)14(10-12)26-33(29,30)18-7-6-16(32-18)15-11-17(31-25-15)20(22,23)24/h4-7,10-11,26H,1-3,8-9H2
InChIKeySZJFKNMQBFKHIP-UHFFFAOYSA-N
XLogP5.61
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 25033310) is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCCC1.
What is the InChIKey of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is SZJFKNMQBFKHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O4S2/c21-12-4-5-13(19(28)27-8-2-1-3-9-27)14(10-12)26-33(29,30)18-7-6-16(32-18)15-11-17(31-25-15)20(22,23)24/h4-7,10-11,26H,1-3,8-9H2.
What are the key properties of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 564.41 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 25033310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).