N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide

C27H24F2N4O4S — CID 136606529

IUPACN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide
SMILESCC(C)(C)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C27H24F2N4O4S/c1-27(2,3)26(30)33-38(36,37)21-14-16(11-12-18(21)29)24(35)22(23(34)15-7-6-8-17(28)13-15)25-31-19-9-4-5-10-20(19)32-25/h4-14,34H,1-3H3,(H2,30,33)(H,31,32)
InChIKeySCQRRHVMPFQNSP-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.24
Rot. Bonds6

About N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide

N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide (PubChem CID 136606529) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide
PubChem CID136606529
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide
SMILESCC(C)(C)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C27H24F2N4O4S/c1-27(2,3)26(30)33-38(36,37)21-14-16(11-12-18(21)29)24(35)22(23(34)15-7-6-8-17(28)13-15)25-31-19-9-4-5-10-20(19)32-25/h4-14,34H,1-3H3,(H2,30,33)(H,31,32)
InChIKeySCQRRHVMPFQNSP-UHFFFAOYSA-N
XLogP5.24
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide?
The IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide (CID 136606529) is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide.
What is the SMILES notation for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide?
The canonical SMILES for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide is CC(C)(C)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide?
The InChIKey is SCQRRHVMPFQNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-27(2,3)26(30)33-38(36,37)21-14-16(11-12-18(21)29)24(35)22(23(34)15-7-6-8-17(28)13-15)25-31-19-9-4-5-10-20(19)32-25/h4-14,34H,1-3H3,(H2,30,33)(H,31,32).
What are the key properties of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide?
N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide has a molecular weight of 538.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2,2-dimethylpropanimidamide is sourced from PubChem (CID 136606529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).