(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide

C23H32FN3O2S2 — CID 143305739

IUPAC(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide
SMILES[H]/N=C(\C=C\S(=O)(=O)N[C@H](C)C1CCCCC1)C1=C(N)C(Cc2cccc(F)c2)CSC1
InChIInChI=1S/C23H32FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22(25)21-15-30-14-19(23(21)26)12-17-6-5-9-20(24)13-17/h5-6,9-11,13,16,18-19,25,27H,2-4,7-8,12,14-15,26H2,1H3/b11-10+,25-22+/t16-,19?/m1/s1
InChIKeyKFMRLLVTDBURIJ-SNVAYWSCSA-N
MW465.66 g/mol
LogP4.37
Rot. Bonds8

About (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide

(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide (PubChem CID 143305739) has the molecular formula C23H32FN3O2S2 and a molecular weight of 465.66 g/mol. Its IUPAC name is (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide
PubChem CID143305739
Molecular FormulaC23H32FN3O2S2
Molecular Weight465.66 g/mol
Exact Mass465.19
IUPAC Name(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide
SMILES[H]/N=C(\C=C\S(=O)(=O)N[C@H](C)C1CCCCC1)C1=C(N)C(Cc2cccc(F)c2)CSC1
InChIInChI=1S/C23H32FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22(25)21-15-30-14-19(23(21)26)12-17-6-5-9-20(24)13-17/h5-6,9-11,13,16,18-19,25,27H,2-4,7-8,12,14-15,26H2,1H3/b11-10+,25-22+/t16-,19?/m1/s1
InChIKeyKFMRLLVTDBURIJ-SNVAYWSCSA-N
XLogP4.37
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide with MolForge

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Related Compounds

N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide
CID 91028752
7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine
CID 145479836
(2S)-N-cyclohexyl-2-[(3-fluorophenyl)methylsulfonyl]propanamide
CID 51946941
1-cyclohexyl-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43777654
3-amino-N-(1-cyclohexylethyl)benzenesulfonamide
CID 62406253
2-[[(1R)-1-cyclopentylethyl]amino]-1-(3-fluorophenyl)ethanol
CID 81396373
(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
CID 87590482
(E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
CID 161205625
2-amino-N-(1-cyclohexylethyl)-6-fluorobenzenesulfonamide
CID 62406259
N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 59457435
5-(aminomethyl)-N-(1-cyclopentylethyl)-2-fluorobenzenesulfonamide
CID 106066036
1-cyclohexyl-3-(3-fluorophenyl)-1-methoxypropan-2-ol
CID 116756361

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide?
The IUPAC name of (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide (CID 143305739) is (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide is [H]/N=C(\C=C\S(=O)(=O)N[C@H](C)C1CCCCC1)C1=C(N)C(Cc2cccc(F)c2)CSC1.
What is the InChIKey of (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide?
The InChIKey is KFMRLLVTDBURIJ-SNVAYWSCSA-N. The full InChI is InChI=1S/C23H32FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22(25)21-15-30-14-19(23(21)26)12-17-6-5-9-20(24)13-17/h5-6,9-11,13,16,18-19,25,27H,2-4,7-8,12,14-15,26H2,1H3/b11-10+,25-22+/t16-,19?/m1/s1.
What are the key properties of (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide?
(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide has a molecular weight of 465.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide is sourced from PubChem (CID 143305739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).