tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate

C31H31NO7S — CID 54337575

IUPACtert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31NO7S/c1-31(2,3)39-30(33)32(40(34,35)29-15-9-13-23-12-7-8-14-26(23)29)27-18-24(36-20-25-21-37-25)16-17-28(27)38-19-22-10-5-4-6-11-22/h4-18,25H,19-21H2,1-3H3/t25-/m1/s1
InChIKeyTWOZZHQIWUTMIG-RUZDIDTESA-N
MW561.66 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate

tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate (PubChem CID 54337575) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
PubChem CID54337575
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Nametert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31NO7S/c1-31(2,3)39-30(33)32(40(34,35)29-15-9-13-23-12-7-8-14-26(23)29)27-18-24(36-20-25-21-37-25)16-17-28(27)38-19-22-10-5-4-6-11-22/h4-18,25H,19-21H2,1-3H3/t25-/m1/s1
InChIKeyTWOZZHQIWUTMIG-RUZDIDTESA-N
XLogP6.33
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
CID 11465077
[2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate
CID 87796325
tert-butyl N-(benzenesulfonyl)-N-(5-hydroxy-2-phenylmethoxyphenyl)carbamate
CID 54131327
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
CID 71361016
tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
CID 51031114
benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
CID 101007079
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate (CID 54337575) is tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate is CC(C)(C)OC(=O)N(c1cc(OC[C@@H]2CO2)ccc1OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate?
The InChIKey is TWOZZHQIWUTMIG-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31NO7S/c1-31(2,3)39-30(33)32(40(34,35)29-15-9-13-23-12-7-8-14-26(23)29)27-18-24(36-20-25-21-37-25)16-17-28(27)38-19-22-10-5-4-6-11-22/h4-18,25H,19-21H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate?
tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate has a molecular weight of 561.66 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate is sourced from PubChem (CID 54337575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).