tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate

C20H24N4O8S — CID 10552732

IUPACtert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N4O8S/c1-20(2,3)32-19(26)21-15-6-10-17(11-7-15)33(30,31)23(13-18(25)22-27)12-14-4-8-16(9-5-14)24(28)29/h4-11,27H,12-13H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyBEKYMPWGANBKBK-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.64
Rot. Bonds8

About tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate

tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate (PubChem CID 10552732) has the molecular formula C20H24N4O8S and a molecular weight of 480.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate
PubChem CID10552732
Molecular FormulaC20H24N4O8S
Molecular Weight480.50 g/mol
Exact Mass480.13
IUPAC Nametert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N4O8S/c1-20(2,3)32-19(26)21-15-6-10-17(11-7-15)33(30,31)23(13-18(25)22-27)12-14-4-8-16(9-5-14)24(28)29/h4-11,27H,12-13H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyBEKYMPWGANBKBK-UHFFFAOYSA-N
XLogP2.64
TPSA168.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650906
N-hydroxy-2-[[4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10745748
N-Hydroxy-2-[(4-nitro-benzyl)-(4-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 11757592
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
tert-butyl N-(4-{[(2-chlorophenyl)methyl][1-(hydroxycarbamoyl)ethyl]sulfamoyl}phenyl)carbamate
CID 23645805
N-(4-{[4-(3-nitrobenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide oxalate
CID 2901905
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 7760005
2-[1-(4-nitro-benzyl)-(sulfonyl-(2-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10502327
2-[[4-[(4-Methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10530944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate (CID 10552732) is tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate?
The InChIKey is BEKYMPWGANBKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O8S/c1-20(2,3)32-19(26)21-15-6-10-17(11-7-15)33(30,31)23(13-18(25)22-27)12-14-4-8-16(9-5-14)24(28)29/h4-11,27H,12-13H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate?
tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate has a molecular weight of 480.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(hydroxyamino)-2-oxoethyl]-[(4-nitrophenyl)methyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 10552732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).