1H-1,2-benzodiazepine;1-pentylsulfonylpentane

C19H30N2O2S — CID 67431612

IUPAC1H-1,2-benzodiazepine;1-pentylsulfonylpentane
SMILESC1=Cc2ccccc2NN=C1.CCCCCS(=O)(=O)CCCCC
InChIInChI=1S/C10H22O2S.C9H8N2/c1-3-5-7-9-13(11,12)10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H2,1-2H3;1-7,11H
InChIKeyUGAJGGVLKHXCIO-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.89
Rot. Bonds8

About 1H-1,2-benzodiazepine;1-pentylsulfonylpentane

1H-1,2-benzodiazepine;1-pentylsulfonylpentane (PubChem CID 67431612) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1H-1,2-benzodiazepine;1-pentylsulfonylpentane.

Molecular Properties

Compound Name1H-1,2-benzodiazepine;1-pentylsulfonylpentane
PubChem CID67431612
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1H-1,2-benzodiazepine;1-pentylsulfonylpentane
SMILESC1=Cc2ccccc2NN=C1.CCCCCS(=O)(=O)CCCCC
InChIInChI=1S/C10H22O2S.C9H8N2/c1-3-5-7-9-13(11,12)10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H2,1-2H3;1-7,11H
InChIKeyUGAJGGVLKHXCIO-UHFFFAOYSA-N
XLogP4.89
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-anilino-3-octylsulfonylpropan-1-ol
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3-pentylsulfonyl-2H-indazole
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1-ethylsulfonylheptane
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pentylsulfonylsulfanylbenzene
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(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103
[2-(octylsulfonylmethyl)phenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of 1H-1,2-benzodiazepine;1-pentylsulfonylpentane?
The IUPAC name of 1H-1,2-benzodiazepine;1-pentylsulfonylpentane (CID 67431612) is 1H-1,2-benzodiazepine;1-pentylsulfonylpentane.
What is the SMILES notation for 1H-1,2-benzodiazepine;1-pentylsulfonylpentane?
The canonical SMILES for 1H-1,2-benzodiazepine;1-pentylsulfonylpentane is C1=Cc2ccccc2NN=C1.CCCCCS(=O)(=O)CCCCC.
What is the InChIKey of 1H-1,2-benzodiazepine;1-pentylsulfonylpentane?
The InChIKey is UGAJGGVLKHXCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S.C9H8N2/c1-3-5-7-9-13(11,12)10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-10H2,1-2H3;1-7,11H.
What are the key properties of 1H-1,2-benzodiazepine;1-pentylsulfonylpentane?
1H-1,2-benzodiazepine;1-pentylsulfonylpentane has a molecular weight of 350.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2-benzodiazepine;1-pentylsulfonylpentane is sourced from PubChem (CID 67431612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).