1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid

C20H23NO4S — CID 174875249

IUPAC1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(C=Cc2ccccc2)S(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-17-12-10-16(11-13-17)18(26(23)24)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3,(H,21,22)(H,23,24)
InChIKeyNMGUSHNKNKYIMP-UHFFFAOYSA-N
MW373.47 g/mol
LogP5.01
Rot. Bonds5

About 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid

1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid (PubChem CID 174875249) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid
PubChem CID174875249
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(C=Cc2ccccc2)S(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-17-12-10-16(11-13-17)18(26(23)24)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3,(H,21,22)(H,23,24)
InChIKeyNMGUSHNKNKYIMP-UHFFFAOYSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
CID 11516040
(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
CID 87487765
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
CID 18283150
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid (CID 174875249) is 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid is CC(C)(C)OC(=O)Nc1ccc(C(C=Cc2ccccc2)S(=O)O)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid?
The InChIKey is NMGUSHNKNKYIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)25-19(22)21-17-12-10-16(11-13-17)18(26(23)24)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid?
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid has a molecular weight of 373.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid is sourced from PubChem (CID 174875249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).