2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline

C13H16ClN3O2S — CID 43682174

IUPAC2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
SMILESCc1n[nH]c(C)c1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-8-11(9(2)17-16-8)7-15-13-6-10(20(3,18)19)4-5-12(13)14/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyJAMJIOFTLXJGSR-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.70
Rot. Bonds4

About 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline (PubChem CID 43682174) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
PubChem CID43682174
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
SMILESCc1n[nH]c(C)c1CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-8-11(9(2)17-16-8)7-15-13-6-10(20(3,18)19)4-5-12(13)14/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyJAMJIOFTLXJGSR-UHFFFAOYSA-N
XLogP2.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743967
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 81311269
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43682106
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
CID 43738227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline (CID 43682174) is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline is Cc1n[nH]c(C)c1CNc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The InChIKey is JAMJIOFTLXJGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-8-11(9(2)17-16-8)7-15-13-6-10(20(3,18)19)4-5-12(13)14/h4-6,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline has a molecular weight of 313.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43682174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).