1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C13H13ClF3N5O2S — CID 91321129

IUPAC1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCC(c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C13H13ClF3N5O2S/c1-7(25(18,23)24)10-8(3-2-4-19-10)5-20-11-9(13(15,16)17)6-21-12(14)22-11/h2-4,6-7H,5H2,1H3,(H2,18,23,24)(H,20,21,22)
InChIKeyHESIOHAWIACKIX-UHFFFAOYSA-N
MW395.79 g/mol
LogP2.51
Rot. Bonds5

About 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91321129) has the molecular formula C13H13ClF3N5O2S and a molecular weight of 395.79 g/mol. Its IUPAC name is 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91321129
Molecular FormulaC13H13ClF3N5O2S
Molecular Weight395.79 g/mol
Exact Mass395.04
IUPAC Name1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCC(c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C13H13ClF3N5O2S/c1-7(25(18,23)24)10-8(3-2-4-19-10)5-20-11-9(13(15,16)17)6-21-12(14)22-11/h2-4,6-7H,5H2,1H3,(H2,18,23,24)(H,20,21,22)
InChIKeyHESIOHAWIACKIX-UHFFFAOYSA-N
XLogP2.51
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10450297, Example 50
CID 57584772
6-Methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 2725571
4-(Methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
CID 3811929
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
N-(2-phenylethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 44590980
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151
3-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[(4-Pyridin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347158
4-(2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)-N,N-dimethylbenzenesulfonamide
CID 52941151
2-(4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
CID 52942454
1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine
CID 66925305

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91321129) is 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CC(c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F)S(N)(=O)=O.
What is the InChIKey of 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is HESIOHAWIACKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2S/c1-7(25(18,23)24)10-8(3-2-4-19-10)5-20-11-9(13(15,16)17)6-21-12(14)22-11/h2-4,6-7H,5H2,1H3,(H2,18,23,24)(H,20,21,22).
What are the key properties of 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 395.79 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91321129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).