6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine

C16H17N3O2S — CID 82564341

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(NCc3ccc(S(C)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-11-3-8-14-15(9-11)19-16(18-14)17-10-12-4-6-13(7-5-12)22(2,20)21/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKeyFMLDHUYYNIRXSS-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.89
Rot. Bonds4

About 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine (PubChem CID 82564341) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine
PubChem CID82564341
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(NCc3ccc(S(C)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-11-3-8-14-15(9-11)19-16(18-14)17-10-12-4-6-13(7-5-12)22(2,20)21/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKeyFMLDHUYYNIRXSS-UHFFFAOYSA-N
XLogP2.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine (CID 82564341) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine is Cc1ccc2nc(NCc3ccc(S(C)(=O)=O)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine?
The InChIKey is FMLDHUYYNIRXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-3-8-14-15(9-11)19-16(18-14)17-10-12-4-6-13(7-5-12)22(2,20)21/h3-9H,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine has a molecular weight of 315.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 82564341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).