1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide

C21H27NO4S2 — CID 72717976

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCc1cccs1)Cc1ccoc1)C(=O)C2
InChIInChI=1S/C21H27NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h3-4,7,10-11,14,17H,5-6,8-9,12-13,15H2,1-2H3
InChIKeyRZHOOJNIPKKTBS-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.11
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide (PubChem CID 72717976) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
PubChem CID72717976
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCc1cccs1)Cc1ccoc1)C(=O)C2
InChIInChI=1S/C21H27NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h3-4,7,10-11,14,17H,5-6,8-9,12-13,15H2,1-2H3
InChIKeyRZHOOJNIPKKTBS-UHFFFAOYSA-N
XLogP4.11
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 98862652
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 72717888
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
N-(furan-3-ylmethyl)-2,3,5,6-tetramethyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90583348
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
N-cyclopropyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5032587
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-N-methylmethanesulfonamide
CID 6553571
2-ethoxy-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90583331
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
methyl N-[4-[furan-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]phenyl]carbamate
CID 72717975

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide (CID 72717976) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)N(CCc1cccs1)Cc1ccoc1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide?
The InChIKey is RZHOOJNIPKKTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-20(2)17-5-8-21(20,19(23)12-17)15-28(24,25)22(13-16-7-10-26-14-16)9-6-18-4-3-11-27-18/h3-4,7,10-11,14,17H,5-6,8-9,12-13,15H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide has a molecular weight of 421.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 72717976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).