4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide

C18H25NO3S — CID 11566206

IUPAC4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
SMILESCCC(=O)C#CC[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-17(20)8-6-7-16(13-14(2)3)19-23(21,22)18-11-9-15(4)10-12-18/h9-12,14,16,19H,5,7,13H2,1-4H3/t16-/m1/s1
InChIKeyZLULWJIXKGIZNA-MRXNPFEDSA-N
MW335.47 g/mol
LogP3.06
Rot. Bonds7

About 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide

4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide (PubChem CID 11566206) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
PubChem CID11566206
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
SMILESCCC(=O)C#CC[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-17(20)8-6-7-16(13-14(2)3)19-23(21,22)18-11-9-15(4)10-12-18/h9-12,14,16,19H,5,7,13H2,1-4H3/t16-/m1/s1
InChIKeyZLULWJIXKGIZNA-MRXNPFEDSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide
CID 11669150
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67698448
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide (CID 11566206) is 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide is CCC(=O)C#CC[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide?
The InChIKey is ZLULWJIXKGIZNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-17(20)8-6-7-16(13-14(2)3)19-23(21,22)18-11-9-15(4)10-12-18/h9-12,14,16,19H,5,7,13H2,1-4H3/t16-/m1/s1.
What are the key properties of 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide?
4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide is sourced from PubChem (CID 11566206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).