4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C20H15ClF3N3O3S — CID 142744232

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H15ClF3N3O3S/c21-17-9-12(20(22,23)24)1-3-15(17)14-6-8-30-18-10-13(2-4-16(14)18)31(28,29)27-19-5-7-25-11-26-19/h1-5,7,9-11,14H,6,8H2,(H,25,26,27)
InChIKeyAJYBXZPQHGRLGE-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.86
Rot. Bonds4

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 142744232) has the molecular formula C20H15ClF3N3O3S and a molecular weight of 469.87 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID142744232
Molecular FormulaC20H15ClF3N3O3S
Molecular Weight469.87 g/mol
Exact Mass469.05
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H15ClF3N3O3S/c21-17-9-12(20(22,23)24)1-3-15(17)14-6-8-30-18-10-13(2-4-16(14)18)31(28,29)27-19-5-7-25-11-26-19/h1-5,7,9-11,14H,6,8H2,(H,25,26,27)
InChIKeyAJYBXZPQHGRLGE-UHFFFAOYSA-N
XLogP4.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163
(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668974
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650552
(4S)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159408524
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184675
(4R)-N-(5-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668688
(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 161066041
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 142744232) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is AJYBXZPQHGRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3S/c21-17-9-12(20(22,23)24)1-3-15(17)14-6-8-30-18-10-13(2-4-16(14)18)31(28,29)27-19-5-7-25-11-26-19/h1-5,7,9-11,14H,6,8H2,(H,25,26,27).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 469.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 142744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).