N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline

C19H21N3O4S2 — CID 133411678

IUPACN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCn1cc(-c2cccc(CNc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)c2)cn1
InChIInChI=1S/C19H21N3O4S2/c1-22-13-16(12-21-22)15-6-4-5-14(9-15)11-20-18-8-7-17(27(2,23)24)10-19(18)28(3,25)26/h4-10,12-13,20H,11H2,1-3H3
InChIKeyCEOJMVMWYKNGPT-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.51
Rot. Bonds6

About N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline

N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 133411678) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID133411678
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCn1cc(-c2cccc(CNc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)c2)cn1
InChIInChI=1S/C19H21N3O4S2/c1-22-13-16(12-21-22)15-6-4-5-14(9-15)11-20-18-8-7-17(27(2,23)24)10-19(18)28(3,25)26/h4-10,12-13,20H,11H2,1-3H3
InChIKeyCEOJMVMWYKNGPT-UHFFFAOYSA-N
XLogP2.51
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
5-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-2-amine
CID 133411690
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
2,6-dimethyl-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyridine-3-carbonitrile
CID 133411675
2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
CID 133282889
6-chloro-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazin-2-amine
CID 133411679
[3-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033657
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline (CID 133411678) is N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline is Cn1cc(-c2cccc(CNc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)c2)cn1.
What is the InChIKey of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is CEOJMVMWYKNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-22-13-16(12-21-22)15-6-4-5-14(9-15)11-20-18-8-7-17(27(2,23)24)10-19(18)28(3,25)26/h4-10,12-13,20H,11H2,1-3H3.
What are the key properties of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline?
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 419.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133411678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).