2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine

C13H15N5O2S — CID 61493024

IUPAC2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCCn3ccnc3)[nH]c2c1
InChIInChI=1S/C13H15N5O2S/c14-10-2-3-11-12(8-10)17-13(16-11)21(19,20)7-1-5-18-6-4-15-9-18/h2-4,6,8-9H,1,5,7,14H2,(H,16,17)
InChIKeyWKXMYAMPWHFTSN-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.21
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine

2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 61493024) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID61493024
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCCn3ccnc3)[nH]c2c1
InChIInChI=1S/C13H15N5O2S/c14-10-2-3-11-12(8-10)17-13(16-11)21(19,20)7-1-5-18-6-4-15-9-18/h2-4,6,8-9H,1,5,7,14H2,(H,16,17)
InChIKeyWKXMYAMPWHFTSN-UHFFFAOYSA-N
XLogP1.21
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one
CID 110491439
3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81183113
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-carbamoylacetamide
CID 61368394
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61369726

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine (CID 61493024) is 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)CCCn3ccnc3)[nH]c2c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is WKXMYAMPWHFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c14-10-2-3-11-12(8-10)17-13(16-11)21(19,20)7-1-5-18-6-4-15-9-18/h2-4,6,8-9H,1,5,7,14H2,(H,16,17).
What are the key properties of 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine?
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 305.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61493024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).