N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide

C37H57ClN2O5S — CID 3091423

IUPACN-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C37H57ClN2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-45-34-24-21-20-23-32(34)40-46(43,44)30-25-26-31(38)33(28-30)39-36(42)29-35(41)37(2,3)4/h20-21,23-26,28,40H,5-19,22,27,29H2,1-4H3,(H,39,42)
InChIKeyRAUFHISKSIZKTF-UHFFFAOYSA-N
MW677.39 g/mol
LogP10.72
Rot. Bonds24

About N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide

N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 3091423) has the molecular formula C37H57ClN2O5S and a molecular weight of 677.39 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID3091423
Molecular FormulaC37H57ClN2O5S
Molecular Weight677.39 g/mol
Exact Mass676.37
IUPAC NameN-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C37H57ClN2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-45-34-24-21-20-23-32(34)40-46(43,44)30-25-26-31(38)33(28-30)39-36(42)29-35(41)37(2,3)4/h20-21,23-26,28,40H,5-19,22,27,29H2,1-4H3,(H,39,42)
InChIKeyRAUFHISKSIZKTF-UHFFFAOYSA-N
XLogP10.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide
CID 88823704
N-[2-chloro-5-[(2-tetradecoxyphenyl)sulfamoyl]phenyl]-2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,3-thiazol-4-yl)propanamide
CID 20821024
heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
4-chloro-3-pentoxy-N-pyridin-2-ylbenzenesulfonamide
CID 35203130
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
2-chloro-N-(2-propoxyphenyl)benzenesulfonamide
CID 7938551
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide (CID 3091423) is N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is RAUFHISKSIZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57ClN2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-45-34-24-21-20-23-32(34)40-46(43,44)30-25-26-31(38)33(28-30)39-36(42)29-35(41)37(2,3)4/h20-21,23-26,28,40H,5-19,22,27,29H2,1-4H3,(H,39,42).
What are the key properties of N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide?
N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 677.39 g/mol, XLogP of 10.72, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 3091423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).