2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene

C21H29NO7S — CID 86720419

IUPAC2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene
SMILESC=CCOC(=O)c1ccc(CN(CC(=O)OC(C)(C)C)S(=O)O)c(OCC2CC2)c1
InChIInChI=1S/C21H29NO7S/c1-5-10-27-20(24)16-8-9-17(18(11-16)28-14-15-6-7-15)12-22(30(25)26)13-19(23)29-21(2,3)4/h5,8-9,11,15H,1,6-7,10,12-14H2,2-4H3,(H,25,26)
InChIKeyYRTHOOBAAPPKFJ-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.10
Rot. Bonds11

About 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene

2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene (PubChem CID 86720419) has the molecular formula C21H29NO7S and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene
PubChem CID86720419
Molecular FormulaC21H29NO7S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene
SMILESC=CCOC(=O)c1ccc(CN(CC(=O)OC(C)(C)C)S(=O)O)c(OCC2CC2)c1
InChIInChI=1S/C21H29NO7S/c1-5-10-27-20(24)16-8-9-17(18(11-16)28-14-15-6-7-15)12-22(30(25)26)13-19(23)29-21(2,3)4/h5,8-9,11,15H,1,6-7,10,12-14H2,2-4H3,(H,25,26)
InChIKeyYRTHOOBAAPPKFJ-UHFFFAOYSA-N
XLogP3.10
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene?
The IUPAC name of 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene (CID 86720419) is 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene.
What is the SMILES notation for 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene?
The canonical SMILES for 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene is C=CCOC(=O)c1ccc(CN(CC(=O)OC(C)(C)C)S(=O)O)c(OCC2CC2)c1.
What is the InChIKey of 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene?
The InChIKey is YRTHOOBAAPPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7S/c1-5-10-27-20(24)16-8-9-17(18(11-16)28-14-15-6-7-15)12-22(30(25)26)13-19(23)29-21(2,3)4/h5,8-9,11,15H,1,6-7,10,12-14H2,2-4H3,(H,25,26).
What are the key properties of 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene?
2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene has a molecular weight of 439.53 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene is sourced from PubChem (CID 86720419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).