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

C16H22N4O3S — CID 162412740

IUPACN-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)C1CCCCC1)n1nnc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S/c1-19(24(2,22)23)16(15(21)12-8-4-3-5-9-12)20-14-11-7-6-10-13(14)17-18-20/h6-7,10-12,16H,3-5,8-9H2,1-2H3
InChIKeyNKWQRBOSVJSWPD-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.97
Rot. Bonds5

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

N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 162412740) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID162412740
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(C(C(=O)C1CCCCC1)n1nnc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S/c1-19(24(2,22)23)16(15(21)12-8-4-3-5-9-12)20-14-11-7-6-10-13(14)17-18-20/h6-7,10-12,16H,3-5,8-9H2,1-2H3
InChIKeyNKWQRBOSVJSWPD-UHFFFAOYSA-N
XLogP1.97
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Azolyl-4-phenyl-2-butanone, 13
CID 57339875
1-(Benzotriazol-1-yl)-1-phenylpropan-2-one
CID 3661879
1-(1H-1,2,3-benzotriazol-1-yl)-4-phenyl-2-butanone
CID 23852613
1-(Benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one
CID 3506463
N-[1-(benzotriazol-1-yl)-2-oxo-2-phenylethyl]-N-methylmethanesulfonamide
CID 162412738
N-[1-(benzotriazol-2-yl)-2-oxo-2-phenylethyl]-N-methylmethanesulfonamide
CID 162412739
N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide
CID 162412741
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-Anilino-1-(benzotriazol-1-yl)icosan-2-one
CID 57646302
3-(Benzotriazol-1-yl)-4-phenylbutan-2-one
CID 3266065
3-(Benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one
CID 3312846

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide (CID 162412740) is N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide is CN(C(C(=O)C1CCCCC1)n1nnc2ccccc21)S(C)(=O)=O.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is NKWQRBOSVJSWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-19(24(2,22)23)16(15(21)12-8-4-3-5-9-12)20-14-11-7-6-10-13(14)17-18-20/h6-7,10-12,16H,3-5,8-9H2,1-2H3.
What are the key properties of N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide?
N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.97, 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-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162412740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).