N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide

C23H30ClN3O5S — CID 55427118

IUPACN-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIInChI=1S/C23H30ClN3O5S/c1-4-27(5-2)33(30,31)17-13-14-19(24)20(16-17)26-22(28)12-9-15-25-23(29)18-10-7-8-11-21(18)32-6-3/h7-8,10-11,13-14,16H,4-6,9,12,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyKPMGMQUJVRPOET-UHFFFAOYSA-N
MW496.03 g/mol
LogP3.92
Rot. Bonds12

About N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 55427118) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID55427118
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC NameN-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIInChI=1S/C23H30ClN3O5S/c1-4-27(5-2)33(30,31)17-13-14-19(24)20(16-17)26-22(28)12-9-15-25-23(29)18-10-7-8-11-21(18)32-6-3/h7-8,10-11,13-14,16H,4-6,9,12,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyKPMGMQUJVRPOET-UHFFFAOYSA-N
XLogP3.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dichloroanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 26586169
2-ethoxy-N-[4-(2-ethylanilino)-4-oxobutyl]benzamide
CID 8565305
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
N-[4-[2-(difluoromethoxy)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 51237492
2-(2-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]acetamide
CID 8501669
4-amino-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]butanamide;hydrochloride
CID 119268072
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(2-cyanophenoxy)acetamide
CID 4779757
2-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
CID 9070894
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 31183094
N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55727316
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide (CID 55427118) is N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl.
What is the InChIKey of N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is KPMGMQUJVRPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-4-27(5-2)33(30,31)17-13-14-19(24)20(16-17)26-22(28)12-9-15-25-23(29)18-10-7-8-11-21(18)32-6-3/h7-8,10-11,13-14,16H,4-6,9,12,15H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 496.03 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 55427118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).