(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid

C16H19NO3S — CID 54298056

IUPAC(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid
SMILESCCN(c1cccc(C)c1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-17(15-11-7-8-13(2)12-15)16(21(18,19)20)14-9-5-4-6-10-14/h4-12,16H,3H2,1-2H3,(H,18,19,20)
InChIKeySCEHYHMHHGMXLT-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.41
Rot. Bonds5

About (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid

(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid (PubChem CID 54298056) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid.

Molecular Properties

Compound Name(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid
PubChem CID54298056
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid
SMILESCCN(c1cccc(C)c1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C16H19NO3S/c1-3-17(15-11-7-8-13(2)12-15)16(21(18,19)20)14-9-5-4-6-10-14/h4-12,16H,3H2,1-2H3,(H,18,19,20)
InChIKeySCEHYHMHHGMXLT-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(N-ethyl-3-methylanilino)propan-1-ol
CID 21331015
2-(N-ethyl-3-methylanilino)-2-(3-hydroxyphenyl)acetic acid
CID 84751400
N-[1-(N-ethyl-3-methylanilino)ethyl]methanesulfonamide
CID 101321416
N-benzhydryl-3-methyl-N-(3-methylphenyl)aniline
CID 154167972
N-ethyl-3-methyl-N-(1-phenoxyethyl)aniline
CID 21484944
N-cyclopentyl-2-(N-ethyl-3-methylanilino)-2-phenylacetamide
CID 4177926
2-[1-(N-ethyl-3-methylanilino)ethyl]phenol
CID 82981948
2-(N-ethyl-3-methylanilino)-2-phenylmethoxyacetaldehyde
CID 88668500
1-(N-ethylanilino)propane-1-sulfonic acid
CID 19352883
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
N-ethyl-N-(3-methylphenyl)-2-[methylsulfonyl(1-phenylethyl)amino]acetamide
CID 113150932
N,N-diethylaniline;N,N,3-trimethylaniline
CID 67788378

Frequently Asked Questions

What is the IUPAC name of (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid?
The IUPAC name of (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid (CID 54298056) is (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid.
What is the SMILES notation for (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid?
The canonical SMILES for (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid is CCN(c1cccc(C)c1)C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid?
The InChIKey is SCEHYHMHHGMXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-17(15-11-7-8-13(2)12-15)16(21(18,19)20)14-9-5-4-6-10-14/h4-12,16H,3H2,1-2H3,(H,18,19,20).
What are the key properties of (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid?
(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid has a molecular weight of 305.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-ethyl-3-methylanilino)-phenylmethanesulfonic acid is sourced from PubChem (CID 54298056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).