N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C16H27NO4S — CID 3733440

IUPACN-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H27NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)22(18,19)17-14(6)16(20-7)21-8/h14,16-17H,1-8H3
InChIKeyLBWCRXOACXBQHR-UHFFFAOYSA-N
MW329.46 g/mol
LogP2.51
Rot. Bonds6

About N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 3733440) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID3733440
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC NameN-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H27NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)22(18,19)17-14(6)16(20-7)21-8/h14,16-17H,1-8H3
InChIKeyLBWCRXOACXBQHR-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-(1,1-dimethoxypropan-2-yl)-5-methylbenzenesulfonamide
CID 5165118
4-tert-butyl-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5006401
N-(1-aminopropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 63732186
N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
CID 25039128
N-(1,1-dimethoxypropan-2-yl)-4-ethylbenzenesulfonamide
CID 3510544
N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 5165120
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
3-amino-2,5,6-trimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106503730
5,6-dichloro-N-(1,1-dimethoxypropan-2-yl)pyridine-3-sulfonamide
CID 64608618
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 3733440) is N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is COC(OC)C(C)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is LBWCRXOACXBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)22(18,19)17-14(6)16(20-7)21-8/h14,16-17H,1-8H3.
What are the key properties of N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 329.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethoxypropan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 3733440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).