5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one

C10H13N3O3S — CID 116853397

IUPAC5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNCCS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O3S/c1-11-4-5-17(15,16)7-2-3-8-9(6-7)13-10(14)12-8/h2-3,6,11H,4-5H2,1H3,(H2,12,13,14)
InChIKeyLLMHTKKLNRQKEL-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.15
Rot. Bonds4

About 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 116853397) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID116853397
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNCCS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O3S/c1-11-4-5-17(15,16)7-2-3-8-9(6-7)13-10(14)12-8/h2-3,6,11H,4-5H2,1H3,(H2,12,13,14)
InChIKeyLLMHTKKLNRQKEL-UHFFFAOYSA-N
XLogP-0.15
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 116853397) is 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one is CNCCS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LLMHTKKLNRQKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-11-4-5-17(15,16)7-2-3-8-9(6-7)13-10(14)12-8/h2-3,6,11H,4-5H2,1H3,(H2,12,13,14).
What are the key properties of 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 255.30 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylsulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).