4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide

C19H15ClF4N4O3S — CID 15605080

IUPAC4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(c2ccc(C(F)(F)F)c(Cl)c2)c2ncc(F)cn2)cc1OC
InChIInChI=1S/C19H15ClF4N4O3S/c1-25-32(29,30)17-6-4-13(8-16(17)31-2)28(18-26-9-11(21)10-27-18)12-3-5-14(15(20)7-12)19(22,23)24/h3-10,25H,1-2H3
InChIKeyBAPDBJHRKFCULS-UHFFFAOYSA-N
MW490.87 g/mol
LogP4.67
Rot. Bonds6

About 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide

4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 15605080) has the molecular formula C19H15ClF4N4O3S and a molecular weight of 490.87 g/mol. Its IUPAC name is 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID15605080
Molecular FormulaC19H15ClF4N4O3S
Molecular Weight490.87 g/mol
Exact Mass490.05
IUPAC Name4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(c2ccc(C(F)(F)F)c(Cl)c2)c2ncc(F)cn2)cc1OC
InChIInChI=1S/C19H15ClF4N4O3S/c1-25-32(29,30)17-6-4-13(8-16(17)31-2)28(18-26-9-11(21)10-27-18)12-3-5-14(15(20)7-12)19(22,23)24/h3-10,25H,1-2H3
InChIKeyBAPDBJHRKFCULS-UHFFFAOYSA-N
XLogP4.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide (CID 15605080) is 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(c2ccc(C(F)(F)F)c(Cl)c2)c2ncc(F)cn2)cc1OC.
What is the InChIKey of 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is BAPDBJHRKFCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O3S/c1-25-32(29,30)17-6-4-13(8-16(17)31-2)28(18-26-9-11(21)10-27-18)12-3-5-14(15(20)7-12)19(22,23)24/h3-10,25H,1-2H3.
What are the key properties of 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide?
4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 490.87 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 15605080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).