[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate

C21H16ClFN2O6S — CID 66789585

IUPAC[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(OC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H16ClFN2O6S/c1-29-19-8-2-13(22)10-20(19)32(27,28)25-12-30-18-9-7-16(11-17(18)25)31-21(26)24-15-5-3-14(23)4-6-15/h2-11H,12H2,1H3,(H,24,26)
InChIKeyWXNBFJYOFHODEJ-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.64
Rot. Bonds5

About [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate

[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate (PubChem CID 66789585) has the molecular formula C21H16ClFN2O6S and a molecular weight of 478.89 g/mol. Its IUPAC name is [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
PubChem CID66789585
Molecular FormulaC21H16ClFN2O6S
Molecular Weight478.89 g/mol
Exact Mass478.04
IUPAC Name[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(OC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H16ClFN2O6S/c1-29-19-8-2-13(22)10-20(19)32(27,28)25-12-30-18-9-7-16(11-17(18)25)31-21(26)24-15-5-3-14(23)4-6-15/h2-11H,12H2,1H3,(H,24,26)
InChIKeyWXNBFJYOFHODEJ-UHFFFAOYSA-N
XLogP4.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]-2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 90839916
3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
CID 141181138
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
CID 66789380
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) N-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873389
6-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1,6-benzoxazocine
CID 141181124
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate?
The IUPAC name of [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate (CID 66789585) is [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate is COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(OC(=O)Nc3ccc(F)cc3)cc21.
What is the InChIKey of [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate?
The InChIKey is WXNBFJYOFHODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O6S/c1-29-19-8-2-13(22)10-20(19)32(27,28)25-12-30-18-9-7-16(11-17(18)25)31-21(26)24-15-5-3-14(23)4-6-15/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate?
[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate has a molecular weight of 478.89 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 66789585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).