N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide

C16H17N3O2S — CID 780101

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12-6-8-13(9-7-12)22(20,21)17-11-10-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyMRPNQOUIQMFROJ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 780101) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID780101
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12-6-8-13(9-7-12)22(20,21)17-11-10-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyMRPNQOUIQMFROJ-UHFFFAOYSA-N
XLogP2.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide (CID 780101) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is MRPNQOUIQMFROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-6-8-13(9-7-12)22(20,21)17-11-10-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 780101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).