N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide

C12H17N3O3S — CID 139018682

IUPACN-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)C1CCCc2[nH]cnc21
InChIInChI=1S/C12H17N3O3S/c1-19(17,18)7-3-6-13-12(16)9-4-2-5-10-11(9)15-8-14-10/h3,7-9H,2,4-6H2,1H3,(H,13,16)(H,14,15)/b7-3+
InChIKeyWQXMFJPZGCROIT-XVNBXDOJSA-N
MW283.35 g/mol
LogP0.50
Rot. Bonds4

About N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide

N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide (PubChem CID 139018682) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide
PubChem CID139018682
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)C1CCCc2[nH]cnc21
InChIInChI=1S/C12H17N3O3S/c1-19(17,18)7-3-6-13-12(16)9-4-2-5-10-11(9)15-8-14-10/h3,7-9H,2,4-6H2,1H3,(H,13,16)(H,14,15)/b7-3+
InChIKeyWQXMFJPZGCROIT-XVNBXDOJSA-N
XLogP0.50
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide (CID 139018682) is N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide is CS(=O)(=O)/C=C/CNC(=O)C1CCCc2[nH]cnc21.
What is the InChIKey of N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is WQXMFJPZGCROIT-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-19(17,18)7-3-6-13-12(16)9-4-2-5-10-11(9)15-8-14-10/h3,7-9H,2,4-6H2,1H3,(H,13,16)(H,14,15)/b7-3+.
What are the key properties of N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide?
N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylsulfonylprop-2-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 139018682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).