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

C25H23F3N4O3S — CID 71711487

IUPACN-pyridin-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)(Nc1ccccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)18-4-6-21(20(15-18)17-8-11-29-12-9-17)32-13-14-35-23-16-19(5-7-22(23)32)36(33,34)31-24-3-1-2-10-30-24/h1-8,10,15-16,29H,9,11-14H2,(H,30,31)
InChIKeyNSYUCGKTZVAHSF-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.81
Rot. Bonds5

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

N-pyridin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711487) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is N-pyridin-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-pyridin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711487
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC NameN-pyridin-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)(Nc1ccccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)18-4-6-21(20(15-18)17-8-11-29-12-9-17)32-13-14-35-23-16-19(5-7-22(23)32)36(33,34)31-24-3-1-2-10-30-24/h1-8,10,15-16,29H,9,11-14H2,(H,30,31)
InChIKeyNSYUCGKTZVAHSF-UHFFFAOYSA-N
XLogP4.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-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-pyridin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711487) is N-pyridin-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-pyridin-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-pyridin-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)(Nc1ccccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1.
What is the InChIKey of N-pyridin-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 NSYUCGKTZVAHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c26-25(27,28)18-4-6-21(20(15-18)17-8-11-29-12-9-17)32-13-14-35-23-16-19(5-7-22(23)32)36(33,34)31-24-3-1-2-10-30-24/h1-8,10,15-16,29H,9,11-14H2,(H,30,31).
What are the key properties of N-pyridin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-pyridin-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 516.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-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 71711487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).