N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide

C29H42N2O5S — CID 67685413

IUPACN-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC1=C(NC(=O)c2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C29H42N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-37(35,36)31-28-26(33)22-21-25(32)27(28)30-29(34)24-19-16-15-17-20-24/h15-17,19-22,31H,2-14,18,23H2,1H3,(H,30,34)
InChIKeySGZGXCDCWIMRKF-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.74
Rot. Bonds19

About N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide

N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide (PubChem CID 67685413) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide
PubChem CID67685413
Molecular FormulaC29H42N2O5S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC NameN-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC1=C(NC(=O)c2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C29H42N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-37(35,36)31-28-26(33)22-21-25(32)27(28)30-29(34)24-19-16-15-17-20-24/h15-17,19-22,31H,2-14,18,23H2,1H3,(H,30,34)
InChIKeySGZGXCDCWIMRKF-UHFFFAOYSA-N
XLogP5.74
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-(octylsulfonylamino)benzoic acid
CID 152726076
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
benzohydrazide;pentane-1-sulfonamide
CID 67849298
N-(4-benzoylphenyl)butane-1-sulfonamide
CID 21486671
N-[4-(hydrazinecarbonyl)phenyl]pentane-1-sulfonamide
CID 67849300
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
CID 19763169
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
N-[[4-(benzamidocarbamoyl)phenyl]methyl]butane-1-sulfonamide
CID 70166510
N-(6-butyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 19012358
N-benzylpentadecane-1-sulfonamide
CID 14025944

Frequently Asked Questions

What is the IUPAC name of N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?
The IUPAC name of N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide (CID 67685413) is N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide.
What is the SMILES notation for N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?
The canonical SMILES for N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide is CCCCCCCCCCCCCCCCS(=O)(=O)NC1=C(NC(=O)c2ccccc2)C(=O)C=CC1=O.
What is the InChIKey of N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?
The InChIKey is SGZGXCDCWIMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-37(35,36)31-28-26(33)22-21-25(32)27(28)30-29(34)24-19-16-15-17-20-24/h15-17,19-22,31H,2-14,18,23H2,1H3,(H,30,34).
What are the key properties of N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?
N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide has a molecular weight of 530.73 g/mol, XLogP of 5.74, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexadecylsulfonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide is sourced from PubChem (CID 67685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).