tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate

C22H28ClN3O7S — CID 23645809

IUPACtert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClN3O7S/c1-14(20(27)25-29)26(13-15-8-6-7-9-17(15)23)34(30,31)16-10-11-19(32-5)18(12-16)24-21(28)33-22(2,3)4/h6-12,14,29H,13H2,1-5H3,(H,24,28)(H,25,27)
InChIKeyIJJKBTMWTHEOFS-UHFFFAOYSA-N
MW514.00 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate (PubChem CID 23645809) has the molecular formula C22H28ClN3O7S and a molecular weight of 514.00 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate
PubChem CID23645809
Molecular FormulaC22H28ClN3O7S
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Nametert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClN3O7S/c1-14(20(27)25-29)26(13-15-8-6-7-9-17(15)23)34(30,31)16-10-11-19(32-5)18(12-16)24-21(28)33-22(2,3)4/h6-12,14,29H,13H2,1-5H3,(H,24,28)(H,25,27)
InChIKeyIJJKBTMWTHEOFS-UHFFFAOYSA-N
XLogP3.78
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.78
H-Bond Donors ≤ 53
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 tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate (CID 23645809) is tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate?
The InChIKey is IJJKBTMWTHEOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O7S/c1-14(20(27)25-29)26(13-15-8-6-7-9-17(15)23)34(30,31)16-10-11-19(32-5)18(12-16)24-21(28)33-22(2,3)4/h6-12,14,29H,13H2,1-5H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate has a molecular weight of 514.00 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 23645809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).