N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide

C26H22F5N3O2S2 — CID 57469131

IUPACN-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)c2)s1
InChIInChI=1S/C26H22F5N3O2S2/c1-25(2,3)34-38(35,36)22-12-11-21(37-22)16-5-4-6-17(13-16)24-32-19(14-20(33-24)23(27)28)15-7-9-18(10-8-15)26(29,30)31/h4-14,23,34H,1-3H3
InChIKeyDSGYXQCKKVFXOD-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.57
Rot. Bonds6

About N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide

N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 57469131) has the molecular formula C26H22F5N3O2S2 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide
PubChem CID57469131
Molecular FormulaC26H22F5N3O2S2
Molecular Weight567.61 g/mol
Exact Mass567.11
IUPAC NameN-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)c2)s1
InChIInChI=1S/C26H22F5N3O2S2/c1-25(2,3)34-38(35,36)22-12-11-21(37-22)16-5-4-6-17(13-16)24-32-19(14-20(33-24)23(27)28)15-7-9-18(10-8-15)26(29,30)31/h4-14,23,34H,1-3H3
InChIKeyDSGYXQCKKVFXOD-UHFFFAOYSA-N
XLogP7.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-methyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]thiophene-2-sulfonamide
CID 57469021
3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 57468862
N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
CID 67393019
4-(difluoromethyl)-2-iodo-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 57468610
N-tert-butyl-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 2795582
5-[1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]imidazol-4-yl]thiophene-2-sulfonamide
CID 57469025
2-tert-butyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 59066519
N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
CID 150767117
2,5-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 101437034
4-(4-tert-butylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 132609554
2-[[6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 139886551
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide (CID 57469131) is N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)c2)s1.
What is the InChIKey of N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is DSGYXQCKKVFXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2S2/c1-25(2,3)34-38(35,36)22-12-11-21(37-22)16-5-4-6-17(13-16)24-32-19(14-20(33-24)23(27)28)15-7-9-18(10-8-15)26(29,30)31/h4-14,23,34H,1-3H3.
What are the key properties of N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide?
N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 567.61 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[3-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 57469131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).