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

C24H22F3N5O3S — CID 71711693

IUPACN-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)17-2-4-20(19(14-17)16-6-10-28-11-7-16)32-12-13-35-22-15-18(3-5-21(22)32)36(33,34)31-23-29-8-1-9-30-23/h1-6,8-9,14-15,28H,7,10-13H2,(H,29,30,31)
InChIKeyVEPOUAJAHSNKFB-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.20
Rot. Bonds5

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

N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711693) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711693
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC NameN-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)17-2-4-20(19(14-17)16-6-10-28-11-7-16)32-12-13-35-22-15-18(3-5-21(22)32)36(33,34)31-23-29-8-1-9-30-23/h1-6,8-9,14-15,28H,7,10-13H2,(H,29,30,31)
InChIKeyVEPOUAJAHSNKFB-UHFFFAOYSA-N
XLogP4.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711693) is N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1.
What is the InChIKey of N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VEPOUAJAHSNKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c25-24(26,27)17-2-4-20(19(14-17)16-6-10-28-11-7-16)32-12-13-35-22-15-18(3-5-21(22)32)36(33,34)31-23-29-8-1-9-30-23/h1-6,8-9,14-15,28H,7,10-13H2,(H,29,30,31).
What are the key properties of N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 517.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).