N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide

C20H31N3O4S — CID 42926952

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
SMILESCOc1ccc(NC(C)C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H31N3O4S/c1-15(20(24)21-13-12-16-8-6-5-7-9-16)22-17-10-11-18(27-4)19(14-17)28(25,26)23(2)3/h8,10-11,14-15,22H,5-7,9,12-13H2,1-4H3,(H,21,24)
InChIKeyATWTTYGGHOXHKP-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.75
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide (PubChem CID 42926952) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
PubChem CID42926952
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
SMILESCOc1ccc(NC(C)C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H31N3O4S/c1-15(20(24)21-13-12-16-8-6-5-7-9-16)22-17-10-11-18(27-4)19(14-17)28(25,26)23(2)3/h8,10-11,14-15,22H,5-7,9,12-13H2,1-4H3,(H,21,24)
InChIKeyATWTTYGGHOXHKP-UHFFFAOYSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
3-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 18126658
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
CID 110295859
N-[2-(cyclohexen-1-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25469750
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891180
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide (CID 42926952) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide is COc1ccc(NC(C)C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide?
The InChIKey is ATWTTYGGHOXHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-15(20(24)21-13-12-16-8-6-5-7-9-16)22-17-10-11-18(27-4)19(14-17)28(25,26)23(2)3/h8,10-11,14-15,22H,5-7,9,12-13H2,1-4H3,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide has a molecular weight of 409.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide is sourced from PubChem (CID 42926952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).