4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C16H24N2O2S — CID 167977580

IUPAC4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1NCCN(S(=O)(=O)CC1CCCC1)C2
InChIInChI=1S/C16H24N2O2S/c1-13-5-4-8-15-11-18(10-9-17-16(13)15)21(19,20)12-14-6-2-3-7-14/h4-5,8,14,17H,2-3,6-7,9-12H2,1H3
InChIKeyBFFACMUNICDXLL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.74
Rot. Bonds3

About 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 167977580) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID167977580
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc2c1NCCN(S(=O)(=O)CC1CCCC1)C2
InChIInChI=1S/C16H24N2O2S/c1-13-5-4-8-15-11-18(10-9-17-16(13)15)21(19,20)12-14-6-2-3-7-14/h4-5,8,14,17H,2-3,6-7,9-12H2,1H3
InChIKeyBFFACMUNICDXLL-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 167977580) is 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is Cc1cccc2c1NCCN(S(=O)(=O)CC1CCCC1)C2.
What is the InChIKey of 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is BFFACMUNICDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13-5-4-8-15-11-18(10-9-17-16(13)15)21(19,20)12-14-6-2-3-7-14/h4-5,8,14,17H,2-3,6-7,9-12H2,1H3.
What are the key properties of 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 308.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfonyl)-9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 167977580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).