tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate

C21H26ClN3O6S — CID 23645805

IUPACtert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
SMILESCC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26ClN3O6S/c1-14(19(26)24-28)25(13-15-7-5-6-8-18(15)22)32(29,30)17-11-9-16(10-12-17)23-20(27)31-21(2,3)4/h5-12,14,28H,13H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyNSHZIAZLLPSYOQ-UHFFFAOYSA-N
MW483.97 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate

tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate (PubChem CID 23645805) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
PubChem CID23645805
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Nametert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
SMILESCC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26ClN3O6S/c1-14(19(26)24-28)25(13-15-7-5-6-8-18(15)22)32(29,30)17-11-9-16(10-12-17)23-20(27)31-21(2,3)4/h5-12,14,28H,13H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyNSHZIAZLLPSYOQ-UHFFFAOYSA-N
XLogP3.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate (CID 23645805) is tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate is CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The InChIKey is NSHZIAZLLPSYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O6S/c1-14(19(26)24-28)25(13-15-7-5-6-8-18(15)22)32(29,30)17-11-9-16(10-12-17)23-20(27)31-21(2,3)4/h5-12,14,28H,13H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate has a molecular weight of 483.97 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-chlorophenyl)methyl-[1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 23645805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).