N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline

C14H23NO4S — CID 115916509

IUPACN-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H23NO4S/c1-6-20(16,17)9-11(3)15-12-8-14(19-5)13(18-4)7-10(12)2/h7-8,11,15H,6,9H2,1-5H3
InChIKeyZSOYRXMQDIGSRT-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.25
Rot. Bonds7

About N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline

N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline (PubChem CID 115916509) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
PubChem CID115916509
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H23NO4S/c1-6-20(16,17)9-11(3)15-12-8-14(19-5)13(18-4)7-10(12)2/h7-8,11,15H,6,9H2,1-5H3
InChIKeyZSOYRXMQDIGSRT-UHFFFAOYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
CID 115923136
2-N-(4,5-dimethoxy-2-methylphenyl)propane-1,2-diamine
CID 103388458
4,5-dimethoxy-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 55086474
4-ethoxy-N-(1-ethylsulfonylpropan-2-yl)-2-methylaniline
CID 115916635
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-ethylpropanamide
CID 9044402
2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
CID 60666932
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79583591
N-(4,5-dimethoxy-2-methylphenyl)-3-(ethylamino)butanamide
CID 62839712
4,5-dimethoxy-2-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43716780
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline (CID 115916509) is N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline is CCS(=O)(=O)CC(C)Nc1cc(OC)c(OC)cc1C.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline?
The InChIKey is ZSOYRXMQDIGSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-6-20(16,17)9-11(3)15-12-8-14(19-5)13(18-4)7-10(12)2/h7-8,11,15H,6,9H2,1-5H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline?
N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline has a molecular weight of 301.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxy-2-methylaniline is sourced from PubChem (CID 115916509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).