1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide

C20H25NO4S2 — CID 98862652

IUPAC1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccoc1)Cc1cccs1)C(=O)C2
InChIInChI=1S/C20H25NO4S2/c1-19(2)16-5-7-20(19,18(22)10-16)14-27(23,24)21(11-15-6-8-25-13-15)12-17-4-3-9-26-17/h3-4,6,8-9,13,16H,5,7,10-12,14H2,1-2H3/t16-,20+/m0/s1
InChIKeyRRRARPORLRWUPJ-OXJNMPFZSA-N
MW407.56 g/mol
LogP4.07
Rot. Bonds7

About 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide (PubChem CID 98862652) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
PubChem CID98862652
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccoc1)Cc1cccs1)C(=O)C2
InChIInChI=1S/C20H25NO4S2/c1-19(2)16-5-7-20(19,18(22)10-16)14-27(23,24)21(11-15-6-8-25-13-15)12-17-4-3-9-26-17/h3-4,6,8-9,13,16H,5,7,10-12,14H2,1-2H3/t16-,20+/m0/s1
InChIKeyRRRARPORLRWUPJ-OXJNMPFZSA-N
XLogP4.07
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 72717976
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 72717888
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632
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
N-(furan-3-ylmethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 90583057
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 170691277
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
CID 23430819

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide?
The IUPAC name of 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) is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccoc1)Cc1cccs1)C(=O)C2.
What is the InChIKey of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide?
The InChIKey is RRRARPORLRWUPJ-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-19(2)16-5-7-20(19,18(22)10-16)14-27(23,24)21(11-15-6-8-25-13-15)12-17-4-3-9-26-17/h3-4,6,8-9,13,16H,5,7,10-12,14H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide?
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide has a molecular weight of 407.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 98862652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).