4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine

C23H22F3N3O4S — CID 166991181

IUPAC4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
SMILESCOc1cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)nc(N(C)C)c1
InChIInChI=1S/C23H22F3N3O4S/c1-28(2)22-14-17(32-3)13-19(27-22)15-7-8-21-20(11-15)29(9-10-33-21)34(30,31)18-6-4-5-16(12-18)23(24,25)26/h4-8,11-14H,9-10H2,1-3H3
InChIKeyZYHGPWOYNIOEQW-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.43
Rot. Bonds5

About 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine

4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine (PubChem CID 166991181) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
PubChem CID166991181
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
SMILESCOc1cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)nc(N(C)C)c1
InChIInChI=1S/C23H22F3N3O4S/c1-28(2)22-14-17(32-3)13-19(27-22)15-7-8-21-20(11-15)29(9-10-33-21)34(30,31)18-6-4-5-16(12-18)23(24,25)26/h4-8,11-14H,9-10H2,1-3H3
InChIKeyZYHGPWOYNIOEQW-UHFFFAOYSA-N
XLogP4.43
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine?
The IUPAC name of 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine (CID 166991181) is 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine.
What is the SMILES notation for 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine?
The canonical SMILES for 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine is COc1cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)nc(N(C)C)c1.
What is the InChIKey of 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine?
The InChIKey is ZYHGPWOYNIOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-28(2)22-14-17(32-3)13-19(27-22)15-7-8-21-20(11-15)29(9-10-33-21)34(30,31)18-6-4-5-16(12-18)23(24,25)26/h4-8,11-14H,9-10H2,1-3H3.
What are the key properties of 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine?
4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine has a molecular weight of 493.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine is sourced from PubChem (CID 166991181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).