N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide

C13H16N4O3S — CID 162412741

IUPACN-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)C1CC1)n1nnc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H16N4O3S/c1-16(21(2,19)20)13(12(18)9-7-8-9)17-11-6-4-3-5-10(11)14-15-17/h3-6,9,13H,7-8H2,1-2H3
InChIKeyBYJNFSIITVCOSV-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.80
Rot. Bonds5

About N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide

N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 162412741) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID162412741
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)C1CC1)n1nnc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H16N4O3S/c1-16(21(2,19)20)13(12(18)9-7-8-9)17-11-6-4-3-5-10(11)14-15-17/h3-6,9,13H,7-8H2,1-2H3
InChIKeyBYJNFSIITVCOSV-UHFFFAOYSA-N
XLogP0.80
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
1-(Benzotriazol-1-yl)-4,4-dimethylpentan-2-one
CID 101126285
N-[1-(benzotriazol-1-yl)-2-oxo-2-phenylethyl]-N-methylmethanesulfonamide
CID 162412738
N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
CID 162412740
1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
CID 3634227
1-(benzotriazol-1-yl)-3,3-dimethyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one
CID 4343250
1-(Benzotriazol-1-yl)-3-methylbutan-2-one
CID 79396398
3-(Benzotriazol-1-yl)-4-methylpentan-2-one
CID 3694223
1-(1H-1,2,3-Benzotriazol-1-yl)pentan-2-one
CID 3796521
1-(Benzotriazol-1-yl)-5-methylhexan-3-one
CID 10376605
1-(Benzotriazol-1-yl)-3-methylpentan-2-one
CID 80448691
1-(Benzotriazol-1-yl)-4-methylpentan-2-one
CID 102580080

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide (CID 162412741) is N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide is CN(C(C(=O)C1CC1)n1nnc2ccccc21)S(C)(=O)=O.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is BYJNFSIITVCOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-16(21(2,19)20)13(12(18)9-7-8-9)17-11-6-4-3-5-10(11)14-15-17/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide?
N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162412741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).