1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C15H20N4O3S — CID 110796418

IUPAC1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C15H20N4O3S/c1-12(20)18-6-3-7-19(9-8-18)23(21,22)13-4-5-15-14(10-13)16-11-17(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyOTTQHYSJLHDXOP-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.82
Rot. Bonds2

About 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 110796418) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID110796418
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C15H20N4O3S/c1-12(20)18-6-3-7-19(9-8-18)23(21,22)13-4-5-15-14(10-13)16-11-17(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyOTTQHYSJLHDXOP-UHFFFAOYSA-N
XLogP0.82
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 110796418) is 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is OTTQHYSJLHDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-12(20)18-6-3-7-19(9-8-18)23(21,22)13-4-5-15-14(10-13)16-11-17(15)2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 336.42 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110796418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).