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

C21H27N3O6S — CID 101074327

IUPACtert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O6S/c1-15(19(25)23-27)24(14-16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)22-20(26)30-21(2,3)4/h5-13,15,27H,14H2,1-4H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyCUFRTYIAZVJNFI-HNNXBMFYSA-N
MW449.53 g/mol
LogP3.12
Rot. Bonds7

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

tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate (PubChem CID 101074327) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
PubChem CID101074327
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nametert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O6S/c1-15(19(25)23-27)24(14-16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)22-20(26)30-21(2,3)4/h5-13,15,27H,14H2,1-4H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyCUFRTYIAZVJNFI-HNNXBMFYSA-N
XLogP3.12
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.12
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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Related Compounds

(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
CID 23645772
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
2-[benzenesulfonyl(benzyl)amino]-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 171152532
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 11111664
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
N-[4-[benzyl-[1-(2,2,3,3-tetramethylcyclopropyl)ethyl]sulfamoyl]phenyl]acetamide
CID 4676648
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046233

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate (CID 101074327) is tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate is C[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
The InChIKey is CUFRTYIAZVJNFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-15(19(25)23-27)24(14-16-8-6-5-7-9-16)31(28,29)18-12-10-17(11-13-18)22-20(26)30-21(2,3)4/h5-13,15,27H,14H2,1-4H3,(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate?
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 3.12, 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-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 101074327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).