N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C19H13Cl2F3N4O3S — CID 71711301

IUPACN-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4O3S/c20-13-7-11(19(22,23)24)1-3-14(13)28-5-6-31-16-8-12(2-4-15(16)28)32(29,30)27-18-9-17(21)25-10-26-18/h1-4,7-10H,5-6H2,(H,25,26,27)
InChIKeyKONKYTZJYGLHBT-UHFFFAOYSA-N
MW505.31 g/mol
LogP5.13
Rot. Bonds4

About N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711301) has the molecular formula C19H13Cl2F3N4O3S and a molecular weight of 505.31 g/mol. Its IUPAC name is N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711301
Molecular FormulaC19H13Cl2F3N4O3S
Molecular Weight505.31 g/mol
Exact Mass504.00
IUPAC NameN-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4O3S/c20-13-7-11(19(22,23)24)1-3-14(13)28-5-6-31-16-8-12(2-4-15(16)28)32(29,30)27-18-9-17(21)25-10-26-18/h1-4,7-10H,5-6H2,(H,25,26,27)
InChIKeyKONKYTZJYGLHBT-UHFFFAOYSA-N
XLogP5.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711301) is N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1cc(Cl)ncn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is KONKYTZJYGLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O3S/c20-13-7-11(19(22,23)24)1-3-14(13)28-5-6-31-16-8-12(2-4-15(16)28)32(29,30)27-18-9-17(21)25-10-26-18/h1-4,7-10H,5-6H2,(H,25,26,27).
What are the key properties of N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 505.31 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyrimidin-4-yl)-4-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).