(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide

C21H21ClN4O4S2 — CID 59465758

IUPAC(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21
InChIInChI=1S/C21H21ClN4O4S2/c22-17-2-1-3-18-16(17)8-11-26(18)19(9-12-27)20(28)24-14-4-6-15(7-5-14)32(29,30)25-21-23-10-13-31-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28)/t19-/m0/s1
InChIKeyFDGYDFZNYNYSBK-IBGZPJMESA-N
MW493.01 g/mol
LogP3.35
Rot. Bonds8

About (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide

(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 59465758) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
PubChem CID59465758
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21
InChIInChI=1S/C21H21ClN4O4S2/c22-17-2-1-3-18-16(17)8-11-26(18)19(9-12-27)20(28)24-14-4-6-15(7-5-14)32(29,30)25-21-23-10-13-31-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28)/t19-/m0/s1
InChIKeyFDGYDFZNYNYSBK-IBGZPJMESA-N
XLogP3.35
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (CID 59465758) is (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21.
What is the InChIKey of (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is FDGYDFZNYNYSBK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c22-17-2-1-3-18-16(17)8-11-26(18)19(9-12-27)20(28)24-14-4-6-15(7-5-14)32(29,30)25-21-23-10-13-31-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 493.01 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 59465758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).