4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide

C19H27NO3S — CID 74627750

IUPAC4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide
SMILESC=C(CN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H27NO3S/c1-14(2)16(4)12-20(13-19(5)10-17(21)11-19)24(22,23)18-8-6-15(3)7-9-18/h6-9,14H,4,10-13H2,1-3,5H3
InChIKeyXAKCGOWEAOIYRJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.57
Rot. Bonds7

About 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide

4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide (PubChem CID 74627750) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide
PubChem CID74627750
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide
SMILESC=C(CN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H27NO3S/c1-14(2)16(4)12-20(13-19(5)10-17(21)11-19)24(22,23)18-8-6-15(3)7-9-18/h6-9,14H,4,10-13H2,1-3,5H3
InChIKeyXAKCGOWEAOIYRJ-UHFFFAOYSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide
CID 135072844
4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide
CID 134955234
N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
CID 135262751
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide (CID 74627750) is 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide is C=C(CN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide?
The InChIKey is XAKCGOWEAOIYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14(2)16(4)12-20(13-19(5)10-17(21)11-19)24(22,23)18-8-6-15(3)7-9-18/h6-9,14H,4,10-13H2,1-3,5H3.
What are the key properties of 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide?
4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 74627750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).