tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate

C22H26INO4S — CID 156812612

IUPACtert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(/C=C/CCCI)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26INO4S/c1-22(2,3)28-21(25)24(29(26,27)20-14-7-4-8-15-20)19-13-10-12-18(17-19)11-6-5-9-16-23/h4,6-8,10-15,17H,5,9,16H2,1-3H3/b11-6+
InChIKeyKMSXSAPDJSDEBW-IZZDOVSWSA-N
MW527.42 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate

tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate (PubChem CID 156812612) has the molecular formula C22H26INO4S and a molecular weight of 527.42 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate
PubChem CID156812612
Molecular FormulaC22H26INO4S
Molecular Weight527.42 g/mol
Exact Mass527.06
IUPAC Nametert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(/C=C/CCCI)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26INO4S/c1-22(2,3)28-21(25)24(29(26,27)20-14-7-4-8-15-20)19-13-10-12-18(17-19)11-6-5-9-16-23/h4,6-8,10-15,17H,5,9,16H2,1-3H3/b11-6+
InChIKeyKMSXSAPDJSDEBW-IZZDOVSWSA-N
XLogP6.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(4-methoxyphenyl)sulfonyl-N-(3-methylphenyl)carbamate
CID 70074555
[(E)-5-iodopent-1-enyl]benzene
CID 87330563
(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
CID 10783585
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
tert-butyl N-phenyl-N-(phenylsulfamoyl)carbamate
CID 101179640
tert-butyl N-(benzenesulfonyl)-N-(5-hydroxy-2-phenylmethoxyphenyl)carbamate
CID 54131327
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
7-phenylhept-6-en-2-one
CID 582607
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
(E)-N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 19211834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate (CID 156812612) is tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate is CC(C)(C)OC(=O)N(c1cccc(/C=C/CCCI)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate?
The InChIKey is KMSXSAPDJSDEBW-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H26INO4S/c1-22(2,3)28-21(25)24(29(26,27)20-14-7-4-8-15-20)19-13-10-12-18(17-19)11-6-5-9-16-23/h4,6-8,10-15,17H,5,9,16H2,1-3H3/b11-6+.
What are the key properties of tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate?
tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate has a molecular weight of 527.42 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate is sourced from PubChem (CID 156812612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).