4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide

C20H24F2N4O2S — CID 142969298

IUPAC4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide
SMILESC/C=C\N=C(\C=C(C)C)c1nc(C(C)(F)CF)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24F2N4O2S/c1-5-10-24-17(11-14(2)3)19-25-18(20(4,22)13-21)12-26(19)15-6-8-16(9-7-15)29(23,27)28/h5-12H,13H2,1-4H3,(H2,23,27,28)/b10-5-,24-17-
InChIKeyMDPHNBMSIYSSIN-MGCDVUDWSA-N
MW422.50 g/mol
LogP3.96
Rot. Bonds7

About 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide

4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide (PubChem CID 142969298) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide
PubChem CID142969298
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide
SMILESC/C=C\N=C(\C=C(C)C)c1nc(C(C)(F)CF)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24F2N4O2S/c1-5-10-24-17(11-14(2)3)19-25-18(20(4,22)13-21)12-26(19)15-6-8-16(9-7-15)29(23,27)28/h5-12H,13H2,1-4H3,(H2,23,27,28)/b10-5-,24-17-
InChIKeyMDPHNBMSIYSSIN-MGCDVUDWSA-N
XLogP3.96
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide (CID 142969298) is 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide is C/C=C\N=C(\C=C(C)C)c1nc(C(C)(F)CF)cn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide?
The InChIKey is MDPHNBMSIYSSIN-MGCDVUDWSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-5-10-24-17(11-14(2)3)19-25-18(20(4,22)13-21)12-26(19)15-6-8-16(9-7-15)29(23,27)28/h5-12H,13H2,1-4H3,(H2,23,27,28)/b10-5-,24-17-.
What are the key properties of 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide?
4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide has a molecular weight of 422.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 142969298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).