4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

C13H27N3O3S — CID 56743548

IUPAC4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
SMILESCC(C)CN1CCCN(C(=O)CCCS(N)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-12(2)11-15-6-4-7-16(9-8-15)13(17)5-3-10-20(14,18)19/h12H,3-11H2,1-2H3,(H2,14,18,19)
InChIKeyCUSPEWDRXKINEG-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.25
Rot. Bonds6

About 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide (PubChem CID 56743548) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
PubChem CID56743548
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
SMILESCC(C)CN1CCCN(C(=O)CCCS(N)(=O)=O)CC1
InChIInChI=1S/C13H27N3O3S/c1-12(2)11-15-6-4-7-16(9-8-15)13(17)5-3-10-20(14,18)19/h12H,3-11H2,1-2H3,(H2,14,18,19)
InChIKeyCUSPEWDRXKINEG-UHFFFAOYSA-N
XLogP0.25
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
CID 134700436
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
[4-(2-methylpropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 70534208
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentan-1-one
CID 155579599
5-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]hexane-1,3-dione
CID 155656405
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide?
The IUPAC name of 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide (CID 56743548) is 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide.
What is the SMILES notation for 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide?
The canonical SMILES for 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide is CC(C)CN1CCCN(C(=O)CCCS(N)(=O)=O)CC1.
What is the InChIKey of 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide?
The InChIKey is CUSPEWDRXKINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-12(2)11-15-6-4-7-16(9-8-15)13(17)5-3-10-20(14,18)19/h12H,3-11H2,1-2H3,(H2,14,18,19).
What are the key properties of 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide?
4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 305.44 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 56743548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).