1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane

C12H24N2O2S — CID 95751499

IUPAC1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane
SMILESCC(C)S(=O)(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C12H24N2O2S/c1-11(2)17(15,16)14-7-3-6-13(8-9-14)10-12-4-5-12/h11-12H,3-10H2,1-2H3
InChIKeyVLNJOBYBECRHEE-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.14
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane

1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane (PubChem CID 95751499) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane
PubChem CID95751499
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane
SMILESCC(C)S(=O)(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C12H24N2O2S/c1-11(2)17(15,16)14-7-3-6-13(8-9-14)10-12-4-5-12/h11-12H,3-10H2,1-2H3
InChIKeyVLNJOBYBECRHEE-UHFFFAOYSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane (CID 95751499) is 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane is CC(C)S(=O)(=O)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane?
The InChIKey is VLNJOBYBECRHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11(2)17(15,16)14-7-3-6-13(8-9-14)10-12-4-5-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane?
1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane has a molecular weight of 260.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 95751499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).