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

C19H20N2O4S3 — CID 133348701

IUPAC2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCS(=O)(=O)c1ccc(NCCc2csc(-c3ccccc3)n2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O4S3/c1-27(22,23)16-8-9-17(18(12-16)28(2,24)25)20-11-10-15-13-26-19(21-15)14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3
InChIKeyHTXYJVJSBCUTIF-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.27
Rot. Bonds7

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

2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 133348701) has the molecular formula C19H20N2O4S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID133348701
Molecular FormulaC19H20N2O4S3
Molecular Weight436.58 g/mol
Exact Mass436.06
IUPAC Name2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCS(=O)(=O)c1ccc(NCCc2csc(-c3ccccc3)n2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O4S3/c1-27(22,23)16-8-9-17(18(12-16)28(2,24)25)20-11-10-15-13-26-19(21-15)14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3
InChIKeyHTXYJVJSBCUTIF-UHFFFAOYSA-N
XLogP3.27
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
CID 133282889
4-chloro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
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N-(ethylsulfamoyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
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(2S)-2-methylsulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]propanamide
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2-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethanesulfonamide
CID 110305114
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]naphthalene-2-sulfonamide
CID 16805893
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide
CID 51106179
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
2-methyl-4-(2-phenyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888515
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
methyl 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylate
CID 133348735

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline (CID 133348701) is 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline is CS(=O)(=O)c1ccc(NCCc2csc(-c3ccccc3)n2)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is HTXYJVJSBCUTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S3/c1-27(22,23)16-8-9-17(18(12-16)28(2,24)25)20-11-10-15-13-26-19(21-15)14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3.
What are the key properties of 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline?
2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 436.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 133348701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).