N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline

C16H19NO4S2 — CID 51291343

IUPACN-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
SMILESCCc1cccc(Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
InChIInChI=1S/C16H19NO4S2/c1-4-12-6-5-7-13(10-12)17-15-9-8-14(22(2,18)19)11-16(15)23(3,20)21/h5-11,17H,4H2,1-3H3
InChIKeyIUWJFBSYVQVDLM-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.80
Rot. Bonds5

About N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline

N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline (PubChem CID 51291343) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
PubChem CID51291343
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC NameN-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
SMILESCCc1cccc(Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
InChIInChI=1S/C16H19NO4S2/c1-4-12-6-5-7-13(10-12)17-15-9-8-14(22(2,18)19)11-16(15)23(3,20)21/h5-11,17H,4H2,1-3H3
InChIKeyIUWJFBSYVQVDLM-UHFFFAOYSA-N
XLogP2.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfanyl)-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490936
(Z)-2-(benzenesulfonyl)-3-(3-ethylanilino)-3-methylsulfanyl-prop-2-enenitrile
CID 132274439
(Z)-2-(benzenesulfonyl)-3-methylsulfanyl-3-(3-propylanilino)prop-2-enenitrile
CID 132274440
3-[(3-methylbenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490964
3-[(4-methylbenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490970
CB29 (derivative 6)
CID 51133895
(Z)-2-(benzenesulfonyl)-3-(3-methylanilino)-3-methylsulfanyl-prop-2-enenitrile
CID 132274435
(Z)-2-(benzenesulfonyl)-3-(3-isopropylanilino)-3-methylsulfanyl-prop-2-enenitrile
CID 132274441
N-(4-methylphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134135315
N-(3-fluorophenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134138373
N-(3,5-dimethylphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134146183
3-Phenyl-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 12695092

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline (CID 51291343) is N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline is CCc1cccc(Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1.
What is the InChIKey of N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline?
The InChIKey is IUWJFBSYVQVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-4-12-6-5-7-13(10-12)17-15-9-8-14(22(2,18)19)11-16(15)23(3,20)21/h5-11,17H,4H2,1-3H3.
What are the key properties of N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline?
N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline has a molecular weight of 353.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 51291343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).