N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide

C22H31NO4S — CID 19827561

IUPACN-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide
SMILESCCCCC(CCC)S(=O)(=O)NC(Cc1ccccc1)C1CC(=O)C=CC1=O
InChIInChI=1S/C22H31NO4S/c1-3-5-12-19(9-4-2)28(26,27)23-21(15-17-10-7-6-8-11-17)20-16-18(24)13-14-22(20)25/h6-8,10-11,13-14,19-21,23H,3-5,9,12,15-16H2,1-2H3
InChIKeyYZVKISCDAGWRKA-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.59
Rot. Bonds11

About N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide

N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide (PubChem CID 19827561) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide
PubChem CID19827561
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC NameN-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide
SMILESCCCCC(CCC)S(=O)(=O)NC(Cc1ccccc1)C1CC(=O)C=CC1=O
InChIInChI=1S/C22H31NO4S/c1-3-5-12-19(9-4-2)28(26,27)23-21(15-17-10-7-6-8-11-17)20-16-18(24)13-14-22(20)25/h6-8,10-11,13-14,19-21,23H,3-5,9,12,15-16H2,1-2H3
InChIKeyYZVKISCDAGWRKA-UHFFFAOYSA-N
XLogP3.59
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(2-fluorobenzoyl)phenyl]propyl]propane-2-sulfonamide
CID 69594801
(R)-2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
CID 25268634
(R)-2-methyl-N-[(1R)-1-[(1S,6R)-2-oxo-6-propan-2-ylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
CID 25268635
(R)-N-[(1R)-1-[(1S,2S)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 44178462
N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide
CID 56931598
N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide
CID 102397495
(R)-N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 134830953
(S)-N-[(1R)-1-[(1S,2S)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 134831027
N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide
CID 134925872
N-[(1R)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide
CID 134925873
N-[(1S)-2-methylidene-3-oxo-1-phenylbutyl]-2-trimethylsilylethanesulfonamide
CID 134925874
N-[(1S)-2-methylidene-3-oxo-1-phenylpentyl]-2-trimethylsilylethanesulfonamide
CID 134925875

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide?
The IUPAC name of N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide (CID 19827561) is N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide.
What is the SMILES notation for N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide?
The canonical SMILES for N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide is CCCCC(CCC)S(=O)(=O)NC(Cc1ccccc1)C1CC(=O)C=CC1=O.
What is the InChIKey of N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide?
The InChIKey is YZVKISCDAGWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-3-5-12-19(9-4-2)28(26,27)23-21(15-17-10-7-6-8-11-17)20-16-18(24)13-14-22(20)25/h6-8,10-11,13-14,19-21,23H,3-5,9,12,15-16H2,1-2H3.
What are the key properties of N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide?
N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide has a molecular weight of 405.56 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dioxocyclohex-3-en-1-yl)-2-phenylethyl]octane-4-sulfonamide is sourced from PubChem (CID 19827561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).