4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide

C16H23N3O5S — CID 110811989

IUPAC4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O5S/c1-2-6-17-16(20)18-7-3-8-19(10-9-18)25(21,22)13-4-5-14-15(11-13)24-12-23-14/h4-5,11H,2-3,6-10,12H2,1H3,(H,17,20)
InChIKeyAZVUUDDCZGLXJJ-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.23
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide

4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110811989) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110811989
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O5S/c1-2-6-17-16(20)18-7-3-8-19(10-9-18)25(21,22)13-4-5-14-15(11-13)24-12-23-14/h4-5,11H,2-3,6-10,12H2,1H3,(H,17,20)
InChIKeyAZVUUDDCZGLXJJ-UHFFFAOYSA-N
XLogP1.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110812097
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide (CID 110811989) is 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is AZVUUDDCZGLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-2-6-17-16(20)18-7-3-8-19(10-9-18)25(21,22)13-4-5-14-15(11-13)24-12-23-14/h4-5,11H,2-3,6-10,12H2,1H3,(H,17,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).