1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide

C21H30N2O5S2 — CID 6591814

IUPAC1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C21H30N2O5S2/c1-20(2)16-10-11-21(20,19(24)14-16)15-29(25,26)22-17-6-8-18(9-7-17)30(27,28)23-12-4-3-5-13-23/h6-9,16,22H,3-5,10-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyQACGXULMLWGFAZ-HRAATJIYSA-N
MW454.61 g/mol
LogP3.00
Rot. Bonds6

About 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide (PubChem CID 6591814) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
PubChem CID6591814
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C21H30N2O5S2/c1-20(2)16-10-11-21(20,19(24)14-16)15-29(25,26)22-17-6-8-18(9-7-17)30(27,28)23-12-4-3-5-13-23/h6-9,16,22H,3-5,10-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyQACGXULMLWGFAZ-HRAATJIYSA-N
XLogP3.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 6598410
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 41072600
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529
N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
CID 4315045
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-ethylphenyl)methanesulfonamide
CID 5268681
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide?
The IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide (CID 6591814) is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2.
What is the InChIKey of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide?
The InChIKey is QACGXULMLWGFAZ-HRAATJIYSA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-20(2)16-10-11-21(20,19(24)14-16)15-29(25,26)22-17-6-8-18(9-7-17)30(27,28)23-12-4-3-5-13-23/h6-9,16,22H,3-5,10-15H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide?
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide has a molecular weight of 454.61 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 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-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 6591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).