N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide

C13H20N2O4S2 — CID 90632260

IUPACN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CCSC(c2ccco2)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S2/c1-14(21(2,17)18)10-13(16)15-6-5-12(20-9-7-15)11-4-3-8-19-11/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyCDVZLOKOSQOKJV-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.18
Rot. Bonds4

About N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 90632260) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID90632260
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CCSC(c2ccco2)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S2/c1-14(21(2,17)18)10-13(16)15-6-5-12(20-9-7-15)11-4-3-8-19-11/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyCDVZLOKOSQOKJV-UHFFFAOYSA-N
XLogP1.18
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878893
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide (CID 90632260) is N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide is CN(CC(=O)N1CCSC(c2ccco2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is CDVZLOKOSQOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-14(21(2,17)18)10-13(16)15-6-5-12(20-9-7-15)11-4-3-8-19-11/h3-4,8,12H,5-7,9-10H2,1-2H3.
What are the key properties of N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90632260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).