5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

C20H18FN3O2S — CID 102331376

IUPAC5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESC#C/C=C(/c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C
InChIInChI=1S/C20H18FN3O2S/c1-4-8-15(14-9-6-5-7-10-14)16-11-19-18(12-17(16)21)23-20(22)24(19)27(25,26)13(2)3/h1,5-13H,2-3H3,(H2,22,23)/b15-8-
InChIKeyLEOVSGGLBVOTQU-NVNXTCNLSA-N
MW383.45 g/mol
LogP3.41
Rot. Bonds4

About 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (PubChem CID 102331376) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
PubChem CID102331376
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESC#C/C=C(/c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C
InChIInChI=1S/C20H18FN3O2S/c1-4-8-15(14-9-6-5-7-10-14)16-11-19-18(12-17(16)21)23-20(22)24(19)27(25,26)13(2)3/h1,5-13H,2-3H3,(H2,22,23)/b15-8-
InChIKeyLEOVSGGLBVOTQU-NVNXTCNLSA-N
XLogP3.41
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-6-[(Z)-1-phenylprop-1-enyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 163798643
1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
CID 6479384
[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide
CID 163777105
ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 54413341
(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
CID 70272387
4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(3-fluorophenyl)but-3-en-2-one
CID 54099417
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(3-fluorophenyl)methanone
CID 515243
1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol
CID 10833850
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(4-fluorophenyl)methanone
CID 10522586
cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 13286506
2-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-2-phenylacetamide
CID 510470
6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 87735507

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The IUPAC name of 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (CID 102331376) is 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is C#C/C=C(/c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C.
What is the InChIKey of 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The InChIKey is LEOVSGGLBVOTQU-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-4-8-15(14-9-6-5-7-10-14)16-11-19-18(12-17(16)21)23-20(22)24(19)27(25,26)13(2)3/h1,5-13H,2-3H3,(H2,22,23)/b15-8-.
What are the key properties of 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine has a molecular weight of 383.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 102331376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).