(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H19FIN3O3S — CID 170360778

IUPAC(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(F)(I)S(=O)(=O)c1cccc(NC(=O)[C@@H]2[C@H](NN)[C@@H]3C=C[C@@H]2C3)c1
InChIInChI=1S/C16H19FIN3O3S/c1-16(17,18)25(23,24)12-4-2-3-11(8-12)20-15(22)13-9-5-6-10(7-9)14(13)21-19/h2-6,8-10,13-14,21H,7,19H2,1H3,(H,20,22)/t9-,10-,13+,14-,16?/m1/s1
InChIKeyWOJSXISNJLOPOF-RJIZYSLXSA-N
MW479.32 g/mol
LogP2.13
Rot. Bonds5

About (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 170360778) has the molecular formula C16H19FIN3O3S and a molecular weight of 479.32 g/mol. Its IUPAC name is (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID170360778
Molecular FormulaC16H19FIN3O3S
Molecular Weight479.32 g/mol
Exact Mass479.02
IUPAC Name(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(F)(I)S(=O)(=O)c1cccc(NC(=O)[C@@H]2[C@H](NN)[C@@H]3C=C[C@@H]2C3)c1
InChIInChI=1S/C16H19FIN3O3S/c1-16(17,18)25(23,24)12-4-2-3-11(8-12)20-15(22)13-9-5-6-10(7-9)14(13)21-19/h2-6,8-10,13-14,21H,7,19H2,1H3,(H,20,22)/t9-,10-,13+,14-,16?/m1/s1
InChIKeyWOJSXISNJLOPOF-RJIZYSLXSA-N
XLogP2.13
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 170310858
(1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398740
methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate
CID 163396151
3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
CID 163396130
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528
4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
CID 167397995
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
CID 167110590
(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 163395839
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
CID 167398408
2-amino-3-hydroxy-N-[3-(trifluoromethylsulfonyl)phenyl]cyclopentane-1-carboxamide
CID 170310821

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 170360778) is (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(F)(I)S(=O)(=O)c1cccc(NC(=O)[C@@H]2[C@H](NN)[C@@H]3C=C[C@@H]2C3)c1.
What is the InChIKey of (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WOJSXISNJLOPOF-RJIZYSLXSA-N. The full InChI is InChI=1S/C16H19FIN3O3S/c1-16(17,18)25(23,24)12-4-2-3-11(8-12)20-15(22)13-9-5-6-10(7-9)14(13)21-19/h2-6,8-10,13-14,21H,7,19H2,1H3,(H,20,22)/t9-,10-,13+,14-,16?/m1/s1.
What are the key properties of (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 479.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-3-hydrazinylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 170360778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).