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

C23H30N2O4S — CID 144638748

IUPACbenzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)29-22(27)25(30-16-15-24(4)5)20-13-11-19(12-14-20)21(26)28-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3
InChIKeyMAIKDKLYESXIMB-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.99
Rot. Bonds8

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

benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 144638748) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID144638748
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Namebenzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)29-22(27)25(30-16-15-24(4)5)20-13-11-19(12-14-20)21(26)28-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3
InChIKeyMAIKDKLYESXIMB-UHFFFAOYSA-N
XLogP4.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
CID 144638721
benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 86720437
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 benzoate
CID 2345
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
CID 90281999

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 144638748) is benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is MAIKDKLYESXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-23(2,3)29-22(27)25(30-16-15-24(4)5)20-13-11-19(12-14-20)21(26)28-17-18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3.
What are the key properties of benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 430.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 144638748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).