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

C24H22F3N5O3S — CID 71711366

IUPACN-pyrazin-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)(Nc1cnccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)17-1-3-20(19(13-17)16-5-7-28-8-6-16)32-11-12-35-22-14-18(2-4-21(22)32)36(33,34)31-23-15-29-9-10-30-23/h1-5,9-10,13-15,28H,6-8,11-12H2,(H,30,31)
InChIKeyBGUFQRBNZSKULL-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.20
Rot. Bonds5

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

N-pyrazin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711366) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-pyrazin-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-pyrazin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711366
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC NameN-pyrazin-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)(Nc1cnccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)17-1-3-20(19(13-17)16-5-7-28-8-6-16)32-11-12-35-22-14-18(2-4-21(22)32)36(33,34)31-23-15-29-9-10-30-23/h1-5,9-10,13-15,28H,6-8,11-12H2,(H,30,31)
InChIKeyBGUFQRBNZSKULL-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-pyrazin-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-pyrazin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711366) is N-pyrazin-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-pyrazin-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-pyrazin-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)(Nc1cnccn1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1C1=CCNCC1.
What is the InChIKey of N-pyrazin-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 BGUFQRBNZSKULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c25-24(26,27)17-1-3-20(19(13-17)16-5-7-28-8-6-16)32-11-12-35-22-14-18(2-4-21(22)32)36(33,34)31-23-15-29-9-10-30-23/h1-5,9-10,13-15,28H,6-8,11-12H2,(H,30,31).
What are the key properties of N-pyrazin-2-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-pyrazin-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-pyrazin-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 71711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).