2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide

C21H21ClN4O4S2 — CID 2341053

IUPAC2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21ClN4O4S2/c1-13(2)18(25-19(27)16-5-3-4-6-17(16)22)20(28)24-14-7-9-15(10-8-14)32(29,30)26-21-23-11-12-31-21/h3-13,18H,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyZYMBRKPUIOABMS-SFHVURJKSA-N
MW493.01 g/mol
LogP3.99
Rot. Bonds8

About 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide

2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide (PubChem CID 2341053) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
PubChem CID2341053
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21ClN4O4S2/c1-13(2)18(25-19(27)16-5-3-4-6-17(16)22)20(28)24-14-7-9-15(10-8-14)32(29,30)26-21-23-11-12-31-21/h3-13,18H,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyZYMBRKPUIOABMS-SFHVURJKSA-N
XLogP3.99
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide (CID 2341053) is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?
The InChIKey is ZYMBRKPUIOABMS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-13(2)18(25-19(27)16-5-3-4-6-17(16)22)20(28)24-14-7-9-15(10-8-14)32(29,30)26-21-23-11-12-31-21/h3-13,18H,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t18-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide has a molecular weight of 493.01 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 2341053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).