4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid

C16H24N2O4S — CID 144638721

IUPAC4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
SMILESCN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18(23-11-10-17(4)5)13-8-6-12(7-9-13)14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyUOEKTRYRGPOUGI-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.34
Rot. Bonds6

About 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid

4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid (PubChem CID 144638721) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
PubChem CID144638721
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
SMILESCN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18(23-11-10-17(4)5)13-8-6-12(7-9-13)14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyUOEKTRYRGPOUGI-UHFFFAOYSA-N
XLogP3.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 144638748
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
CID 145420366
4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
CID 168796424
benzyl 4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 86720437
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid (CID 144638721) is 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid is CN(C)CCSN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
The InChIKey is UOEKTRYRGPOUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18(23-11-10-17(4)5)13-8-6-12(7-9-13)14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20).
What are the key properties of 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid?
4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid has a molecular weight of 340.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid is sourced from PubChem (CID 144638721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).