N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C20H31NO3S — CID 101365461

IUPACN-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C/C=C(\CCCCC)C(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31NO3S/c1-5-7-8-9-19(18(4)22)14-16-21(15-6-2)25(23,24)20-12-10-17(3)11-13-20/h6,10-14,18,22H,2,5,7-9,15-16H2,1,3-4H3/b19-14+
InChIKeyIACKJAITUCPHGJ-XMHGGMMESA-N
MW365.54 g/mol
LogP4.06
Rot. Bonds11

About N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 101365461) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID101365461
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC NameN-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C/C=C(\CCCCC)C(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31NO3S/c1-5-7-8-9-19(18(4)22)14-16-21(15-6-2)25(23,24)20-12-10-17(3)11-13-20/h6,10-14,18,22H,2,5,7-9,15-16H2,1,3-4H3/b19-14+
InChIKeyIACKJAITUCPHGJ-XMHGGMMESA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
CID 172518125
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide
CID 71654598
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
N-[(2R,3R)-2-hydroxy-3-(trimethylsilylmethyl)pent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102473274
N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 25016895
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 101365461) is N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(C/C=C(\CCCCC)C(C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IACKJAITUCPHGJ-XMHGGMMESA-N. The full InChI is InChI=1S/C20H31NO3S/c1-5-7-8-9-19(18(4)22)14-16-21(15-6-2)25(23,24)20-12-10-17(3)11-13-20/h6,10-14,18,22H,2,5,7-9,15-16H2,1,3-4H3/b19-14+.
What are the key properties of N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 365.54 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 101365461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).