N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide

C22H28N2O4S — CID 5233239

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)c2ccco2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-9-11-19(12-10-17)29(26,27)24-20(21-8-5-15-28-21)16-22(25)23-14-13-18-6-3-2-4-7-18/h5-6,8-12,15,20,24H,2-4,7,13-14,16H2,1H3,(H,23,25)
InChIKeyVWIHMNNJKFXNFR-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.00
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 5233239) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID5233239
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)c2ccco2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-9-11-19(12-10-17)29(26,27)24-20(21-8-5-15-28-21)16-22(25)23-14-13-18-6-3-2-4-7-18/h5-6,8-12,15,20,24H,2-4,7,13-14,16H2,1H3,(H,23,25)
InChIKeyVWIHMNNJKFXNFR-UHFFFAOYSA-N
XLogP4.00
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(furan-2-yl)-N-heptyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 98230566
(3S)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)propanamide
CID 92698413
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 5233233
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
N-benzyl-3-(furan-2-yl)-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4165649
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
2-(benzenesulfonamido)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 112991103
3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)-N-hexylpropanamide
CID 4146613
N'-[(2R)-2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 27564475
2-[(4-bromophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 126139073
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 4119952

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 5233239) is N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)c2ccco2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is VWIHMNNJKFXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-9-11-19(12-10-17)29(26,27)24-20(21-8-5-15-28-21)16-22(25)23-14-13-18-6-3-2-4-7-18/h5-6,8-12,15,20,24H,2-4,7,13-14,16H2,1H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 416.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 5233239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).