(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide

C15H28N2O2S — CID 163862920

IUPAC(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide
SMILESCCCNCCN(CC)S(=O)(=O)C1=CC[C@H](CC)C=C1
InChIInChI=1S/C15H28N2O2S/c1-4-11-16-12-13-17(6-3)20(18,19)15-9-7-14(5-2)8-10-15/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyPECUABXLTCZGGW-CQSZACIVSA-N
MW300.47 g/mol
LogP2.51
Rot. Bonds9

About (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide

(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide (PubChem CID 163862920) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide
PubChem CID163862920
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide
SMILESCCCNCCN(CC)S(=O)(=O)C1=CC[C@H](CC)C=C1
InChIInChI=1S/C15H28N2O2S/c1-4-11-16-12-13-17(6-3)20(18,19)15-9-7-14(5-2)8-10-15/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyPECUABXLTCZGGW-CQSZACIVSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide 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

1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]sulfonylpiperazine
CID 52948852
(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide
CID 89073975
N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide
CID 129117748
N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
CID 129117807
N-[(2S)-1-[[(2R)-1-amino-3-methylbutan-2-yl]amino]propan-2-yl]-5-methylcyclohepta-1,3,6-triene-1-sulfonamide
CID 129117977
1-(1-Methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazine
CID 141093329
1-(1,3,5-Trimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperazine
CID 141105977
1-(1-Methylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4-diazepane
CID 141232023
1-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,4,7-triazonane
CID 141326928
1-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane
CID 141326930
1-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]sulfonylpiperazine
CID 141793437
4-Propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide
CID 152780338

Frequently Asked Questions

What is the IUPAC name of (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide (CID 163862920) is (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide is CCCNCCN(CC)S(=O)(=O)C1=CC[C@H](CC)C=C1.
What is the InChIKey of (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is PECUABXLTCZGGW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-4-11-16-12-13-17(6-3)20(18,19)15-9-7-14(5-2)8-10-15/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide?
(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 300.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 163862920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).