5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine

C14H14N4O2S — CID 107811548

IUPAC5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine
SMILESCS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(N)c3)nc12
InChIInChI=1S/C14H14N4O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,15-16H2,1H3,(H,17,18)
InChIKeyMFTZCBAPCGPYKJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.80
Rot. Bonds2

About 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine

5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine (PubChem CID 107811548) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine
PubChem CID107811548
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine
SMILESCS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(N)c3)nc12
InChIInChI=1S/C14H14N4O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,15-16H2,1H3,(H,17,18)
InChIKeyMFTZCBAPCGPYKJ-UHFFFAOYSA-N
XLogP1.80
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 82000564
5-(4-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine
CID 82007764
4-methylsulfonyl-2-pyridazin-4-yl-1H-benzimidazole
CID 104671046
4-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 82000837
4,5-dimethyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)thiophen-2-amine
CID 82000693
2-(3-chloro-4-iodophenyl)-4-methylsulfonyl-1H-benzimidazole
CID 103222497
2-(6-methyl-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole
CID 82007857
2-(4-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-3-amine
CID 104740764
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940
2-(5-bromothiophen-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82007684
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]aniline
CID 82000584
2-(3-methoxythiophen-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82007938

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine (CID 107811548) is 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine is CS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(N)c3)nc12.
What is the InChIKey of 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine?
The InChIKey is MFTZCBAPCGPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,15-16H2,1H3,(H,17,18).
What are the key properties of 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine?
5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine has a molecular weight of 302.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 107811548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).