tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C25H29NO5S — CID 68816967

IUPACtert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)22-18-9-10-19(15-18)23(22)26-32(28,29)21-13-11-20(12-14-21)30-16-17-7-5-4-6-8-17/h4-14,18-19,22-23,26H,15-16H2,1-3H3
InChIKeyJEOLQFUSTIXEPH-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68816967) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68816967
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)22-18-9-10-19(15-18)23(22)26-32(28,29)21-13-11-20(12-14-21)30-16-17-7-5-4-6-8-17/h4-14,18-19,22-23,26H,15-16H2,1-3H3
InChIKeyJEOLQFUSTIXEPH-UHFFFAOYSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68817321
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804
7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 68818763
N-cyclopropyl-4-[2-(4-phenylmethoxybenzoyl)hydrazinyl]benzenesulfonamide
CID 56502746
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
CID 68818815
N'-(benzenesulfonyl)-2-(4-phenylmethoxyphenoxy)acetohydrazide
CID 26982271
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68816967) is tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1C2C=CC(C2)C1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JEOLQFUSTIXEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)22-18-9-10-19(15-18)23(22)26-32(28,29)21-13-11-20(12-14-21)30-16-17-7-5-4-6-8-17/h4-14,18-19,22-23,26H,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68816967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).