N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide

C24H40BrNO3S — CID 70579694

IUPACN-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(C)=O)c1Br
InChIInChI=1S/C24H40BrNO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(28,29)26-23-19-17-18-22(21(2)27)24(23)25/h17-19,26H,3-16,20H2,1-2H3
InChIKeyAQJXGPAYAUBAHN-UHFFFAOYSA-N
MW502.56 g/mol
LogP7.87
Rot. Bonds18

About N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide

N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide (PubChem CID 70579694) has the molecular formula C24H40BrNO3S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
PubChem CID70579694
Molecular FormulaC24H40BrNO3S
Molecular Weight502.56 g/mol
Exact Mass501.19
IUPAC NameN-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(C)=O)c1Br
InChIInChI=1S/C24H40BrNO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(28,29)26-23-19-17-18-22(21(2)27)24(23)25/h17-19,26H,3-16,20H2,1-2H3
InChIKeyAQJXGPAYAUBAHN-UHFFFAOYSA-N
XLogP7.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
2-(butylsulfonylamino)benzamide
CID 17376030
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
CID 122178570
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
N-(2-bromo-3-propanoylphenyl)methanesulfonamide
CID 174353531
N-(8-amino-7-hydroxynaphthalen-1-yl)hexadecane-1-sulfonamide
CID 54275719
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide
CID 158915765
3-(octylsulfonylamino)benzoic acid
CID 152726076
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide?
The IUPAC name of N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide (CID 70579694) is N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide.
What is the SMILES notation for N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide?
The canonical SMILES for N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(C)=O)c1Br.
What is the InChIKey of N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide?
The InChIKey is AQJXGPAYAUBAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BrNO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-30(28,29)26-23-19-17-18-22(21(2)27)24(23)25/h17-19,26H,3-16,20H2,1-2H3.
What are the key properties of N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide?
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide has a molecular weight of 502.56 g/mol, XLogP of 7.87, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide is sourced from PubChem (CID 70579694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).