1-methylsulfonyl-4-propyl-1,4-diazepane

C9H20N2O2S — CID 47038873

IUPAC1-methylsulfonyl-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N2O2S/c1-3-5-10-6-4-7-11(9-8-10)14(2,12)13/h3-9H2,1-2H3
InChIKeyCVNLEHMJWLJPCS-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.36
Rot. Bonds3

About 1-methylsulfonyl-4-propyl-1,4-diazepane

1-methylsulfonyl-4-propyl-1,4-diazepane (PubChem CID 47038873) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-methylsulfonyl-4-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-propyl-1,4-diazepane
PubChem CID47038873
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-methylsulfonyl-4-propyl-1,4-diazepane
SMILESCCCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N2O2S/c1-3-5-10-6-4-7-11(9-8-10)14(2,12)13/h3-9H2,1-2H3
InChIKeyCVNLEHMJWLJPCS-UHFFFAOYSA-N
XLogP0.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Ethylsulfanylethyl)-4-methylsulfonyl-1,4-diazepane
CID 75421533
N,4-dimethyl-N-propan-2-yl-1,4-diazepane-1-sulfonamide
CID 45822279
1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 90298056
1,4-Bis(methylsulfonyl)-1,4-diazepane
CID 4138229
1-Methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
CID 21029931
1-Methyl-4-methylsulfonyl-1,4-diazepane
CID 23594880
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

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-propyl-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-propyl-1,4-diazepane (CID 47038873) is 1-methylsulfonyl-4-propyl-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-propyl-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-propyl-1,4-diazepane is CCCN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-4-propyl-1,4-diazepane?
The InChIKey is CVNLEHMJWLJPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-3-5-10-6-4-7-11(9-8-10)14(2,12)13/h3-9H2,1-2H3.
What are the key properties of 1-methylsulfonyl-4-propyl-1,4-diazepane?
1-methylsulfonyl-4-propyl-1,4-diazepane has a molecular weight of 220.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-propyl-1,4-diazepane is sourced from PubChem (CID 47038873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).