1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide

C20H22F4IN5O3S2 — CID 145285445

IUPAC1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide
SMILES[H]/N=C\C=C(/N)[C@H]1C[C@@H](C(F)(F)F)CCN1I1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C20H22F4IN5O3S2/c21-13-10-14-17(11-18(13)35(31,32)29-19-28-5-8-34-19)33-7-3-25(14)30-6-2-12(20(22,23)24)9-16(30)15(27)1-4-26/h1,4-5,8,10-12,16,26H,2-3,6-7,9,27H2,(H,28,29)/b15-1-,26-4-/t12-,16+/m0/s1
InChIKeyCIVMTAOMGCMYIW-MUWILFMJSA-N
MW647.46 g/mol
LogP4.20
Rot. Bonds6

About 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide

1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide (PubChem CID 145285445) has the molecular formula C20H22F4IN5O3S2 and a molecular weight of 647.46 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide.

Molecular Properties

Compound Name1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide
PubChem CID145285445
Molecular FormulaC20H22F4IN5O3S2
Molecular Weight647.46 g/mol
Exact Mass647.01
IUPAC Name1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide
SMILES[H]/N=C\C=C(/N)[C@H]1C[C@@H](C(F)(F)F)CCN1I1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C20H22F4IN5O3S2/c21-13-10-14-17(11-18(13)35(31,32)29-19-28-5-8-34-19)33-7-3-25(14)30-6-2-12(20(22,23)24)9-16(30)15(27)1-4-26/h1,4-5,8,10-12,16,26H,2-3,6-7,9,27H2,(H,28,29)/b15-1-,26-4-/t12-,16+/m0/s1
InChIKeyCIVMTAOMGCMYIW-MUWILFMJSA-N
XLogP4.20
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide?
The IUPAC name of 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide (CID 145285445) is 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide.
What is the SMILES notation for 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide?
The canonical SMILES for 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide is [H]/N=C\C=C(/N)[C@H]1C[C@@H](C(F)(F)F)CCN1I1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21.
What is the InChIKey of 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide?
The InChIKey is CIVMTAOMGCMYIW-MUWILFMJSA-N. The full InChI is InChI=1S/C20H22F4IN5O3S2/c21-13-10-14-17(11-18(13)35(31,32)29-19-28-5-8-34-19)33-7-3-25(14)30-6-2-12(20(22,23)24)9-16(30)15(27)1-4-26/h1,4-5,8,10-12,16,26H,2-3,6-7,9,27H2,(H,28,29)/b15-1-,26-4-/t12-,16+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide?
1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide has a molecular weight of 647.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[(Z)-1-amino-3-iminoprop-1-enyl]-4-(trifluoromethyl)piperidin-1-yl]-7-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1λ3,4-benziodoxine-6-sulfonamide is sourced from PubChem (CID 145285445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).