N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C19H17F2N3O3S2 — CID 24569165

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc21
InChIInChI=1S/C19H17F2N3O3S2/c1-2-11-24-16-6-4-3-5-15(16)23-19(24)28-12-17(25)22-13-7-9-14(10-8-13)29(26,27)18(20)21/h2-10,18H,1,11-12H2,(H,22,25)
InChIKeyXHGGBTAEUBWSCV-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.95
Rot. Bonds8

About N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 24569165) has the molecular formula C19H17F2N3O3S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID24569165
Molecular FormulaC19H17F2N3O3S2
Molecular Weight437.49 g/mol
Exact Mass437.07
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc21
InChIInChI=1S/C19H17F2N3O3S2/c1-2-11-24-16-6-4-3-5-15(16)23-19(24)28-12-17(25)22-13-7-9-14(10-8-13)29(26,27)18(20)21/h2-10,18H,1,11-12H2,(H,22,25)
InChIKeyXHGGBTAEUBWSCV-UHFFFAOYSA-N
XLogP3.95
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 24572439
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518045
N-(4-piperidin-1-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251160
N-(4-morpholin-4-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4858991
N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251214
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 24569165) is N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccccc21.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is XHGGBTAEUBWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S2/c1-2-11-24-16-6-4-3-5-15(16)23-19(24)28-12-17(25)22-13-7-9-14(10-8-13)29(26,27)18(20)21/h2-10,18H,1,11-12H2,(H,22,25).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 437.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 24569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).