N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H22ClN3O4S — CID 2186453

IUPACN-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-4-13-23-30(27,28)16-11-9-15(10-12-16)24-21(26)19-14(2)29-25-20(19)17-7-5-6-8-18(17)22/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)
InChIKeySUDPACWWKQWPNP-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.63
Rot. Bonds8

About N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2186453) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2186453
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-4-13-23-30(27,28)16-11-9-15(10-12-16)24-21(26)19-14(2)29-25-20(19)17-7-5-6-8-18(17)22/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)
InChIKeySUDPACWWKQWPNP-UHFFFAOYSA-N
XLogP4.63
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.63
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

3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
N4-[4-(propylsulfonyl)-3-thienyl]-3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide
CID 2819905
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
5-amino-3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134130483
5-amino-3-(4-nitrophenyl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134132755
3-chloro-N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]benzenesulfonamide
CID 2738173
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751
N-(5-chloro-2-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1015763
1-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 1050462
3-(2-chloro-6-fluorophenyl)-N-(2-fluoro-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1868174
3-(2-chlorophenyl)-5-methyl-N-(1-phenylethyl)-4-isoxazolecarboxamide
CID 2788459

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2186453) is N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is SUDPACWWKQWPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-3-4-13-23-30(27,28)16-11-9-15(10-12-16)24-21(26)19-14(2)29-25-20(19)17-7-5-6-8-18(17)22/h5-12,23H,3-4,13H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2186453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).