benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C23H30N2O6S — CID 86720437

IUPACbenzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C)CCS(=O)(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)31-22(27)25(32(28,29)16-15-24(4)5)20-13-11-19(12-14-20)21(26)30-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3
InChIKeySQFXNYAYHJCGNL-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.68
Rot. Bonds8

About benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 86720437) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID86720437
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namebenzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C)CCS(=O)(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)31-22(27)25(32(28,29)16-15-24(4)5)20-13-11-19(12-14-20)21(26)30-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3
InChIKeySQFXNYAYHJCGNL-UHFFFAOYSA-N
XLogP3.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 144638748
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
benzyl benzoate
CID 2345
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
CID 24862126
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 86720437) is benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CN(C)CCS(=O)(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is SQFXNYAYHJCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-23(2,3)31-22(27)25(32(28,29)16-15-24(4)5)20-13-11-19(12-14-20)21(26)30-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3.
What are the key properties of benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 462.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 86720437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).