N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C19H15ClF3N3O4S2 — CID 4228785

IUPACN-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15ClF3N3O4S2/c1-30-14-5-4-11(20)9-12(14)24-17(27)6-8-32(28,29)18-25-13(15-3-2-7-31-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27)
InChIKeyDPAYJYXXYKGNBL-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.69
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 4228785) has the molecular formula C19H15ClF3N3O4S2 and a molecular weight of 505.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID4228785
Molecular FormulaC19H15ClF3N3O4S2
Molecular Weight505.93 g/mol
Exact Mass505.01
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15ClF3N3O4S2/c1-30-14-5-4-11(20)9-12(14)24-17(27)6-8-32(28,29)18-25-13(15-3-2-7-31-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27)
InChIKeyDPAYJYXXYKGNBL-UHFFFAOYSA-N
XLogP4.69
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152331
N-(3-chloro-4-methoxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152397
N-(2,4-dimethoxyphenyl)-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide
CID 3145739
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4231518
N-(4-methoxyphenyl)-3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 11839080
N-(2-ethoxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152421
2-{[4-amino-5-(thiophene-2-sulfonyl)pyrimidin-2-yl]sulfanyl}-N-(5-chloro-2-methoxyphenyl)acetamide
CID 27372524
2-({4-amino-5-[(5-chlorothiophen-2-yl)sulfonyl]pyrimidin-2-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 27451271
N-(2-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152336
N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152343
N-(5-chloro-2-methoxyphenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3441149
N-(2,4-Dimethoxyphenyl)-4-{[4-(thiophen-2-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfonyl}butanamide
CID 4046654

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 4228785) is N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is DPAYJYXXYKGNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4S2/c1-30-14-5-4-11(20)9-12(14)24-17(27)6-8-32(28,29)18-25-13(15-3-2-7-31-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 505.93 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 4228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).