6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one

C21H31NO3S — CID 59767462

IUPAC6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
SMILESCCCCCCN(C=CC=C(C(C)=O)S(=O)(=O)c1ccc(C)cc1)CC
InChIInChI=1S/C21H31NO3S/c1-5-7-8-9-16-22(6-2)17-10-11-21(19(4)23)26(24,25)20-14-12-18(3)13-15-20/h10-15,17H,5-9,16H2,1-4H3
InChIKeyBWKWRDTVFJOONU-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.66
Rot. Bonds11

About 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one

6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one (PubChem CID 59767462) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
PubChem CID59767462
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one
SMILESCCCCCCN(C=CC=C(C(C)=O)S(=O)(=O)c1ccc(C)cc1)CC
InChIInChI=1S/C21H31NO3S/c1-5-7-8-9-16-22(6-2)17-10-11-21(19(4)23)26(24,25)20-14-12-18(3)13-15-20/h10-15,17H,5-9,16H2,1-4H3
InChIKeyBWKWRDTVFJOONU-UHFFFAOYSA-N
XLogP4.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
CID 3747253
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
CID 88515557
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one?
The IUPAC name of 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one (CID 59767462) is 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one.
What is the SMILES notation for 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one?
The canonical SMILES for 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one is CCCCCCN(C=CC=C(C(C)=O)S(=O)(=O)c1ccc(C)cc1)CC.
What is the InChIKey of 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one?
The InChIKey is BWKWRDTVFJOONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-5-7-8-9-16-22(6-2)17-10-11-21(19(4)23)26(24,25)20-14-12-18(3)13-15-20/h10-15,17H,5-9,16H2,1-4H3.
What are the key properties of 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one?
6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one has a molecular weight of 377.55 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(hexyl)amino]-3-(4-methylphenyl)sulfonylhexa-3,5-dien-2-one is sourced from PubChem (CID 59767462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).