[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate

C40H66N2O9S2 — CID 169235723

IUPAC[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCC(C)(C)OCC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C21H35NO5S.C19H31NO4S/c1-8-9-14-20(4,5)26-15-17(3)21(6,7)27-19(23)22-28(24,25)18-12-10-16(2)11-13-18;1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h10-13,17H,8-9,14-15H2,1-7H3,(H,22,23);8-11,14H,12-13H2,1-7H3,(H,20,21)
InChIKeyLXOUXLBHJKQWIW-UHFFFAOYSA-N
MW783.11 g/mol
LogP9.32
Rot. Bonds17

About [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate

[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 169235723) has the molecular formula C40H66N2O9S2 and a molecular weight of 783.11 g/mol. Its IUPAC name is [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID169235723
Molecular FormulaC40H66N2O9S2
Molecular Weight783.11 g/mol
Exact Mass782.42
IUPAC Name[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCC(C)(C)OCC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C21H35NO5S.C19H31NO4S/c1-8-9-14-20(4,5)26-15-17(3)21(6,7)27-19(23)22-28(24,25)18-12-10-16(2)11-13-18;1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h10-13,17H,8-9,14-15H2,1-7H3,(H,22,23);8-11,14H,12-13H2,1-7H3,(H,20,21)
InChIKeyLXOUXLBHJKQWIW-UHFFFAOYSA-N
XLogP9.32
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.11
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 15186598
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
CID 101154955
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate (CID 169235723) is [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate is CCCCC(C)(C)OCC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1.
What is the InChIKey of [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is LXOUXLBHJKQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S.C19H31NO4S/c1-8-9-14-20(4,5)26-15-17(3)21(6,7)27-19(23)22-28(24,25)18-12-10-16(2)11-13-18;1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h10-13,17H,8-9,14-15H2,1-7H3,(H,22,23);8-11,14H,12-13H2,1-7H3,(H,20,21).
What are the key properties of [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 783.11 g/mol, XLogP of 9.32, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 169235723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).