3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C12H24N2O5S2 — CID 113136680

IUPAC3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(CCC(=O)NC1CCS(=O)(=O)C1)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S2/c1-3-4-7-14(20(2,16)17)8-5-12(15)13-11-6-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyMMIMLIHJIQPMTN-UHFFFAOYSA-N
MW340.47 g/mol
LogP-0.26
Rot. Bonds8

About 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113136680) has the molecular formula C12H24N2O5S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113136680
Molecular FormulaC12H24N2O5S2
Molecular Weight340.47 g/mol
Exact Mass340.11
IUPAC Name3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(CCC(=O)NC1CCS(=O)(=O)C1)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S2/c1-3-4-7-14(20(2,16)17)8-5-12(15)13-11-6-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyMMIMLIHJIQPMTN-UHFFFAOYSA-N
XLogP-0.26
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[methylsulfonyl(oxolan-2-ylmethyl)amino]propanamide
CID 113137971
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139225
N-(1,1-dioxothiolan-3-yl)-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 113149462
N-(1,1-dioxothiolan-3-yl)-2-[2-methoxyethyl(methylsulfonyl)amino]acetamide
CID 113149272
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]propanamide
CID 113140503
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-cycloheptyl-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138370
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113136680) is 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCCCN(CCC(=O)NC1CCS(=O)(=O)C1)S(C)(=O)=O.
What is the InChIKey of 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is MMIMLIHJIQPMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S2/c1-3-4-7-14(20(2,16)17)8-5-12(15)13-11-6-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H,13,15).
What are the key properties of 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 340.47 g/mol, XLogP of -0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113136680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).