N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine

C14H18ClN3O2S — CID 115989388

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)cc1CNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C14H18ClN3O2S/c1-10-11(9-18(2)17-10)7-16-8-12-13(15)5-4-6-14(12)21(3,19)20/h4-6,9,16H,7-8H2,1-3H3
InChIKeyOVUCAAXIZSZHSA-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.08
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine (PubChem CID 115989388) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine
PubChem CID115989388
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)cc1CNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C14H18ClN3O2S/c1-10-11(9-18(2)17-10)7-16-8-12-13(15)5-4-6-14(12)21(3,19)20/h4-6,9,16H,7-8H2,1-3H3
InChIKeyOVUCAAXIZSZHSA-UHFFFAOYSA-N
XLogP2.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 1510476
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
1-(2-chlorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6468378
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 46966777
3-chloro-4-methyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzenesulfonamide
CID 71808068
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 129357339
N-[(3-chloro-5-ethylsulfonylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 137997885
(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 164631228
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfonamide
CID 135318929
4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfonamide
CID 135318934
(Z)-4-[1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-en-1-amine
CID 135319080
(Z)-4-[1-[(2-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-en-1-amine
CID 135319135

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine (CID 115989388) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine is Cc1nn(C)cc1CNCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine?
The InChIKey is OVUCAAXIZSZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10-11(9-18(2)17-10)7-16-8-12-13(15)5-4-6-14(12)21(3,19)20/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine has a molecular weight of 327.84 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115989388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).