propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate

C22H26N2O6S — CID 70623147

IUPACpropan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESC=CCOc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1
InChIInChI=1S/C22H26N2O6S/c1-4-15-29-20-8-6-5-7-19(20)21(25)23-14-13-17-9-11-18(12-10-17)31(27,28)24-22(26)30-16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyXEXNFVWVKRKJAV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.05
Rot. Bonds10

About propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate

propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate (PubChem CID 70623147) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
PubChem CID70623147
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namepropan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESC=CCOc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1
InChIInChI=1S/C22H26N2O6S/c1-4-15-29-20-8-6-5-7-19(20)21(25)23-14-13-17-9-11-18(12-10-17)31(27,28)24-22(26)30-16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyXEXNFVWVKRKJAV-UHFFFAOYSA-N
XLogP3.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
CID 70623670
propan-2-yl N-[4-[2-[(3-fluorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
CID 70622668
2-ethoxy-N-[2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]ethyl]benzamide
CID 131856754
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]benzamide
CID 110790773
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
N-[(2R)-2-(ethylamino)propyl]-2-prop-2-enoxybenzamide
CID 120651699
N-[2-(2-methylprop-2-enoxy)ethyl]-2-prop-2-enoxybenzamide
CID 115700247
propan-2-yl N-[4-[2-[acetyl(phenoxy)amino]ethyl]phenyl]sulfonylcarbamate
CID 88808204
N-(4-hydroxybutan-2-yl)-2-prop-2-enoxybenzamide
CID 113278524
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
2-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 112836023

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate (CID 70623147) is propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate is C=CCOc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The InChIKey is XEXNFVWVKRKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-15-29-20-8-6-5-7-19(20)21(25)23-14-13-17-9-11-18(12-10-17)31(27,28)24-22(26)30-16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,23,25)(H,24,26).
What are the key properties of propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate has a molecular weight of 446.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[2-[(2-prop-2-enoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 70623147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).