benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate

C27H28ClF2N3O7S — CID 123657788

IUPACbenzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28ClF2N3O7S/c1-2-12-32(27(35)39-18-19-6-4-3-5-7-19)13-14-33(17-25(34)31-36)41(37,38)22-15-23(29)26(24(30)16-22)40-21-10-8-20(28)9-11-21/h3-11,15-16,36H,2,12-14,17-18H2,1H3,(H,31,34)
InChIKeyWKFCUTCOGMKKSM-UHFFFAOYSA-N
MW612.05 g/mol
LogP4.96
Rot. Bonds13

About benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate

benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate (PubChem CID 123657788) has the molecular formula C27H28ClF2N3O7S and a molecular weight of 612.05 g/mol. Its IUPAC name is benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
PubChem CID123657788
Molecular FormulaC27H28ClF2N3O7S
Molecular Weight612.05 g/mol
Exact Mass611.13
IUPAC Namebenzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28ClF2N3O7S/c1-2-12-32(27(35)39-18-19-6-4-3-5-7-19)13-14-33(17-25(34)31-36)41(37,38)22-15-23(29)26(24(30)16-22)40-21-10-8-20(28)9-11-21/h3-11,15-16,36H,2,12-14,17-18H2,1H3,(H,31,34)
InChIKeyWKFCUTCOGMKKSM-UHFFFAOYSA-N
XLogP4.96
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.05
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate (CID 123657788) is benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is WKFCUTCOGMKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O7S/c1-2-12-32(27(35)39-18-19-6-4-3-5-7-19)13-14-33(17-25(34)31-36)41(37,38)22-15-23(29)26(24(30)16-22)40-21-10-8-20(28)9-11-21/h3-11,15-16,36H,2,12-14,17-18H2,1H3,(H,31,34).
What are the key properties of benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 612.05 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 123657788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).