tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate

C16H25NO5S — CID 11523019

IUPACtert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate
SMILESCC(C)CC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO5S/c1-12(2)11-14(17(19)15(18)22-16(3,4)5)23(20,21)13-9-7-6-8-10-13/h6-10,12,14,19H,11H2,1-5H3
InChIKeyIBGDEBGYZUCHPX-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate

tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate (PubChem CID 11523019) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate
PubChem CID11523019
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate
SMILESCC(C)CC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO5S/c1-12(2)11-14(17(19)15(18)22-16(3,4)5)23(20,21)13-9-7-6-8-10-13/h6-10,12,14,19H,11H2,1-5H3
InChIKeyIBGDEBGYZUCHPX-UHFFFAOYSA-N
XLogP3.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Tert-butyl cyclohexyl(phenylsulfonyl)methylcarbamate
CID 11792387
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
tert-butyl N-[(benzenesulfonyl)methyl]-N-hydroxycarbamate
CID 50999130
tert-butyl N-[(benzenesulfonyl)methyl]-N-methylcarbamate
CID 154577122
tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
CID 10758609
1-(Phenylsulfonyl)-2-methylpropylcarbamic acid tert-butyl ester
CID 11551395
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate
CID 24814471
tert-butyl N-[1-(benzenesulfonyl)propyl]carbamate
CID 86003967
tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate
CID 101362730
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764
tert-Butyl 4-(((4-fluorophenyl)sulfonyl)methyl)piperidine-1-carboxylate
CID 18538564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate (CID 11523019) is tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate is CC(C)CC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate?
The InChIKey is IBGDEBGYZUCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-12(2)11-14(17(19)15(18)22-16(3,4)5)23(20,21)13-9-7-6-8-10-13/h6-10,12,14,19H,11H2,1-5H3.
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate?
tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate has a molecular weight of 343.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]-N-hydroxycarbamate is sourced from PubChem (CID 11523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).