1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane

C10H22N2O2S — CID 60501762

IUPAC1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S/c1-10(2)9-11-5-4-6-12(8-7-11)15(3,13)14/h10H,4-9H2,1-3H3
InChIKeyPYSBQAHTMRFUJT-UHFFFAOYSA-N
MW234.36 g/mol
LogP0.61
Rot. Bonds3

About 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane

1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 60501762) has the molecular formula C10H22N2O2S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane
PubChem CID60501762
Molecular FormulaC10H22N2O2S
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S/c1-10(2)9-11-5-4-6-12(8-7-11)15(3,13)14/h10H,4-9H2,1-3H3
InChIKeyPYSBQAHTMRFUJT-UHFFFAOYSA-N
XLogP0.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-Methylpropylsulfanyl)ethyl]-4-methylsulfonyl-1,4-diazepane
CID 75433676
1,4-Bis(methylsulfonyl)-1,4-diazepane
CID 4138229
1-Methyl-4-methylsulfonyl-1,4-diazepane
CID 23594880
1-Methylsulfonyl-4-propyl-1,4-diazepane
CID 47038873
N-[2-(dipropylamino)ethyl]-N-methylmethanesulfonamide
CID 57792101
1-Methylsulfonyl-4-propan-2-yl-1,4-diazepane
CID 58110269
1-Tert-butyl-4-methylsulfonyl-1,4-diazepane
CID 59655692
1-Methyl-4-propan-2-ylsulfonyl-1,4-diazepane
CID 59759933
N,N,4-trimethyl-1,4-diazepane-1-sulfonamide
CID 59786715
1-Ethyl-4-methylsulfonyl-1,4-diazepane
CID 60395192
1-Ethylsulfonyl-4-methyl-1,4-diazepane
CID 60643208
1-(2,2-Dimethylpropyl)-4-methylsulfonyl-1,4-diazepane
CID 68062128

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane (CID 60501762) is 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane is CC(C)CN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is PYSBQAHTMRFUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S/c1-10(2)9-11-5-4-6-12(8-7-11)15(3,13)14/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane?
1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 234.36 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 60501762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).