N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C21H30N4O3S — CID 3718320

IUPACN-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCCCCN(Cn1nnc2ccccc21)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H30N4O3S/c1-4-5-12-24(15-25-18-9-7-6-8-17(18)22-23-25)29(27,28)14-21-11-10-16(13-19(21)26)20(21,2)3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyXDHBDZCYKRKMMM-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.22
Rot. Bonds8

About N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 3718320) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID3718320
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCCCCN(Cn1nnc2ccccc21)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H30N4O3S/c1-4-5-12-24(15-25-18-9-7-6-8-17(18)22-23-25)29(27,28)14-21-11-10-16(13-19(21)26)20(21,2)3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyXDHBDZCYKRKMMM-UHFFFAOYSA-N
XLogP3.22
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,4R)-1-(((1H-benzo[d]imidazol-1-yl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 4914612
N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
CID 162412740
(1R,4S)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7344084
(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7344088
(1R,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23376395
(1S,4S)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23376396
N-[2-(1H-benzimidazol-1-yl)ethyl]-1-[rel-(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-methylmethanesulfonamide
CID 146042802

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 3718320) is N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CCCCN(Cn1nnc2ccccc21)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is XDHBDZCYKRKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-5-12-24(15-25-18-9-7-6-8-17(18)22-23-25)29(27,28)14-21-11-10-16(13-19(21)26)20(21,2)3/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 3718320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).