1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide

C26H21Cl2F6N3O5S — CID 158017401

IUPAC1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide
SMILESNc1ccc(Cl)cc1C(=O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C(CCCNS(=O)(=O)c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C18H16ClF3N2O4S.C8H5ClF3NO/c19-12-7-8-15-14(11-12)17(18(20,21)22,28-16(25)24-15)9-4-10-23-29(26,27)13-5-2-1-3-6-13;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3,5-8,11,23H,4,9-10H2,(H,24,25);1-3H,13H2
InChIKeyFFQHBVDSMUHFCB-UHFFFAOYSA-N
MW672.43 g/mol
LogP7.09
Rot. Bonds7

About 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide (PubChem CID 158017401) has the molecular formula C26H21Cl2F6N3O5S and a molecular weight of 672.43 g/mol. Its IUPAC name is 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide
PubChem CID158017401
Molecular FormulaC26H21Cl2F6N3O5S
Molecular Weight672.43 g/mol
Exact Mass671.05
IUPAC Name1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide
SMILESNc1ccc(Cl)cc1C(=O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C(CCCNS(=O)(=O)c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C18H16ClF3N2O4S.C8H5ClF3NO/c19-12-7-8-15-14(11-12)17(18(20,21)22,28-16(25)24-15)9-4-10-23-29(26,27)13-5-2-1-3-6-13;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3,5-8,11,23H,4,9-10H2,(H,24,25);1-3H,13H2
InChIKeyFFQHBVDSMUHFCB-UHFFFAOYSA-N
XLogP7.09
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.43
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide?
The IUPAC name of 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide (CID 158017401) is 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide?
The canonical SMILES for 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide is Nc1ccc(Cl)cc1C(=O)C(F)(F)F.O=C1Nc2ccc(Cl)cc2C(CCCNS(=O)(=O)c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide?
The InChIKey is FFQHBVDSMUHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S.C8H5ClF3NO/c19-12-7-8-15-14(11-12)17(18(20,21)22,28-16(25)24-15)9-4-10-23-29(26,27)13-5-2-1-3-6-13;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3,5-8,11,23H,4,9-10H2,(H,24,25);1-3H,13H2.
What are the key properties of 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide?
1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide has a molecular weight of 672.43 g/mol, XLogP of 7.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;N-[3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 158017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).