N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C21H29NO3S — CID 174305040

IUPACN-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESC=CCCN(Cc1ccccc1)S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H29NO3S/c1-4-5-13-22(15-17-9-7-6-8-10-17)26(24,25)16-21-12-11-18(14-19(21)23)20(21,2)3/h4,6-10,18H,1,5,11-16H2,2-3H3/t18?,21-/m0/s1
InChIKeyINSZJRAVWRYQNA-ZYZRXSCRSA-N
MW375.53 g/mol
LogP3.79
Rot. Bonds8

About N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 174305040) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID174305040
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESC=CCCN(Cc1ccccc1)S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H29NO3S/c1-4-5-13-22(15-17-9-7-6-8-10-17)26(24,25)16-21-12-11-18(14-19(21)23)20(21,2)3/h4,6-10,18H,1,5,11-16H2,2-3H3/t18?,21-/m0/s1
InChIKeyINSZJRAVWRYQNA-ZYZRXSCRSA-N
XLogP3.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-7,7-dimethyl-1-[(3'-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44351033
4-[[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
CID 53317618
4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
CID 53318913
(1S)-1'-(((7,7-dimethyl-2-oxobicyclo(2.2.1) hept-1-yl)methyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)
CID 44351086
(1R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 44351226
1-(7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)-N-(4-(trifluoromethyl)benzyl)methanesulfonamide
CID 2740786
(1S,4R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 10069537
(1S)-3,3,7,7-tetramethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 44268726
(1S)-7,7-dimethyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 44350931
(1S)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 44350953
(1S)-7,7-dimethyl-1-[(3'-methylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44351052
(1S)-7,7-dimethyl-1-[(7-methylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44351057

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 174305040) is N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is C=CCCN(Cc1ccccc1)S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C.
What is the InChIKey of N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is INSZJRAVWRYQNA-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-5-13-22(15-17-9-7-6-8-10-17)26(24,25)16-21-12-11-18(14-19(21)23)20(21,2)3/h4,6-10,18H,1,5,11-16H2,2-3H3/t18?,21-/m0/s1.
What are the key properties of N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 174305040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).