N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C27H24F3N3O4S — CID 156571473

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-2-38(35,36)22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-24-25(17-19)37-16-15-33(24)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34)/t23-/m0/s1
InChIKeyOGPVCDHNTAKKPI-QHCPKHFHSA-N
MW543.57 g/mol
LogP5.41
Rot. Bonds7

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 156571473) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID156571473
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-2-38(35,36)22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-24-25(17-19)37-16-15-33(24)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34)/t23-/m0/s1
InChIKeyOGPVCDHNTAKKPI-QHCPKHFHSA-N
XLogP5.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 156571473) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is OGPVCDHNTAKKPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-2-38(35,36)22-10-3-18(4-11-22)23(13-14-31)32-26(34)19-5-12-24-25(17-19)37-16-15-33(24)21-8-6-20(7-9-21)27(28,29)30/h3-12,17,23H,2,13,15-16H2,1H3,(H,32,34)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 156571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).