propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate

C15H23NO5S — CID 87410781

IUPACpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-6-9-20-22(18,19)13-8-7-11(2)10-12(13)16-14(17)21-15(3,4)5/h7-8,10H,6,9H2,1-5H3,(H,16,17)
InChIKeyAPFXQRFIVYXONB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.46
Rot. Bonds5

About propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate

propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (PubChem CID 87410781) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.

Molecular Properties

Compound Namepropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
PubChem CID87410781
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Namepropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-6-9-20-22(18,19)13-8-7-11(2)10-12(13)16-14(17)21-15(3,4)5/h7-8,10H,6,9H2,1-5H3,(H,16,17)
InChIKeyAPFXQRFIVYXONB-UHFFFAOYSA-N
XLogP3.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205
ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 99787386
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743

Frequently Asked Questions

What is the IUPAC name of propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The IUPAC name of propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (CID 87410781) is propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.
What is the SMILES notation for propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The canonical SMILES for propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is CCCOS(=O)(=O)c1ccc(C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The InChIKey is APFXQRFIVYXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-6-9-20-22(18,19)13-8-7-11(2)10-12(13)16-14(17)21-15(3,4)5/h7-8,10H,6,9H2,1-5H3,(H,16,17).
What are the key properties of propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate has a molecular weight of 329.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is sourced from PubChem (CID 87410781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).