N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

C30H50N2O6S — CID 53439392

IUPACN-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)Nc1ccc(OC)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C30H50N2O6S/c1-7-8-9-10-11-12-13-14-15-16-19-39(36,37)22-23(2)29(35)31-24-17-18-26(38-6)25(20-24)32-28(34)21-27(33)30(3,4)5/h17-18,20,23H,7-16,19,21-22H2,1-6H3,(H,31,35)(H,32,34)
InChIKeyWSQOZCJTHIZIHF-UHFFFAOYSA-N
MW566.81 g/mol
LogP6.55
Rot. Bonds19

About N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 53439392) has the molecular formula C30H50N2O6S and a molecular weight of 566.81 g/mol. Its IUPAC name is N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID53439392
Molecular FormulaC30H50N2O6S
Molecular Weight566.81 g/mol
Exact Mass566.34
IUPAC NameN-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)Nc1ccc(OC)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C30H50N2O6S/c1-7-8-9-10-11-12-13-14-15-16-19-39(36,37)22-23(2)29(35)31-24-17-18-26(38-6)25(20-24)32-28(34)21-27(33)30(3,4)5/h17-18,20,23H,7-16,19,21-22H2,1-6H3,(H,31,35)(H,32,34)
InChIKeyWSQOZCJTHIZIHF-UHFFFAOYSA-N
XLogP6.55
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-methoxyphenyl)-2-pentylsulfonylacetamide
CID 107751430
N-(5-amino-2-methoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 15475907
N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]pentanamide
CID 39185870
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
N-[2-methoxy-5-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pentanamide
CID 46999025
N-(5-acetamido-2-methoxyphenyl)-3-amino-2-methylpropanamide
CID 62671021
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
(2R)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbutanamide
CID 30291890
N-(5-acetamido-2-methoxyphenyl)-2-aminohexanamide
CID 60853865
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (CID 53439392) is N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)Nc1ccc(OC)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is WSQOZCJTHIZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O6S/c1-7-8-9-10-11-12-13-14-15-16-19-39(36,37)22-23(2)29(35)31-24-17-18-26(38-6)25(20-24)32-28(34)21-27(33)30(3,4)5/h17-18,20,23H,7-16,19,21-22H2,1-6H3,(H,31,35)(H,32,34).
What are the key properties of N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 566.81 g/mol, XLogP of 6.55, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 53439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).