tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene

C29H36F3NO7S2 — CID 87530308

IUPACtert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NC=S(=O)=O.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C17H23NO5S.C12H13F3O2S/c1-17(2,3)23-16(19)10-22-15-9-5-6-12-13(15)7-4-8-14(12)18-11-24(20)21;13-12(14,15)9-4-3-7-11(8-9)18(16,17)10-5-1-2-6-10/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3;3-4,7-8,10H,1-2,5-6H2
InChIKeyIEFCIUQYSDZLHF-UHFFFAOYSA-N
MW631.74 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene

tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene (PubChem CID 87530308) has the molecular formula C29H36F3NO7S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Nametert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene
PubChem CID87530308
Molecular FormulaC29H36F3NO7S2
Molecular Weight631.74 g/mol
Exact Mass631.19
IUPAC Nametert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NC=S(=O)=O.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C17H23NO5S.C12H13F3O2S/c1-17(2,3)23-16(19)10-22-15-9-5-6-12-13(15)7-4-8-14(12)18-11-24(20)21;13-12(14,15)9-4-3-7-11(8-9)18(16,17)10-5-1-2-6-10/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3;3-4,7-8,10H,1-2,5-6H2
InChIKeyIEFCIUQYSDZLHF-UHFFFAOYSA-N
XLogP5.43
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene (CID 87530308) is tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene is CC(C)(C)OC(=O)COc1cccc2c1CCCC2NC=S(=O)=O.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCCC1.
What is the InChIKey of tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is IEFCIUQYSDZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S.C12H13F3O2S/c1-17(2,3)23-16(19)10-22-15-9-5-6-12-13(15)7-4-8-14(12)18-11-24(20)21;13-12(14,15)9-4-3-7-11(8-9)18(16,17)10-5-1-2-6-10/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3;3-4,7-8,10H,1-2,5-6H2.
What are the key properties of tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene?
tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 631.74 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87530308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).