6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H23Cl2F2N3O6S — CID 142586609

IUPAC6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C28H23Cl2F2N3O6S/c29-16-1-8-23-22(9-16)35(42(38,39)19-5-2-17(31)3-6-19)11-24(41-23)26(37)34-28-13-27(14-28,15-28)33-25(36)12-40-18-4-7-20(30)21(32)10-18/h1-10,24H,11-15H2,(H,33,36)(H,34,37)
InChIKeyJYUDZSWMFMSCBR-UHFFFAOYSA-N
MW638.48 g/mol
LogP4.21
Rot. Bonds8

About 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 142586609) has the molecular formula C28H23Cl2F2N3O6S and a molecular weight of 638.48 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID142586609
Molecular FormulaC28H23Cl2F2N3O6S
Molecular Weight638.48 g/mol
Exact Mass637.07
IUPAC Name6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C28H23Cl2F2N3O6S/c29-16-1-8-23-22(9-16)35(42(38,39)19-5-2-17(31)3-6-19)11-24(41-23)26(37)34-28-13-27(14-28,15-28)33-25(36)12-40-18-4-7-20(30)21(32)10-18/h1-10,24H,11-15H2,(H,33,36)(H,34,37)
InChIKeyJYUDZSWMFMSCBR-UHFFFAOYSA-N
XLogP4.21
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586704
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 151718512
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155256788
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586616
6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163441748
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574
tert-butyl 2-[(2R)-6-chloro-2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 155260194
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163525279
4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236011

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 142586609) is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)ccc4O3)(C1)C2.
What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JYUDZSWMFMSCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O6S/c29-16-1-8-23-22(9-16)35(42(38,39)19-5-2-17(31)3-6-19)11-24(41-23)26(37)34-28-13-27(14-28,15-28)33-25(36)12-40-18-4-7-20(30)21(32)10-18/h1-10,24H,11-15H2,(H,33,36)(H,34,37).
What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 638.48 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 142586609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).