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

C42H40Cl2N8O7S4 — CID 158656278

IUPAC(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21.O=C1[C@@H](N2CCc3c(Cl)cccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21ClN4O4S2.C21H19ClN4O3S2/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;22-17-2-1-3-18-16(17)8-11-26(18)19-9-12-25(20(19)27)14-4-6-15(7-5-14)31(28,29)24-21-23-10-13-30-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28);1-7,10,13,19H,8-9,11-12H2,(H,23,24)/t2*19-/m00/s1
InChIKeyICEFXGNWPNCRBD-KXSSUAHJSA-N
MW968.00 g/mol
LogP7.11
Rot. Bonds13

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

(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 158656278) has the molecular formula C42H40Cl2N8O7S4 and a molecular weight of 968.00 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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID158656278
Molecular FormulaC42H40Cl2N8O7S4
Molecular Weight968.00 g/mol
Exact Mass966.13
IUPAC Name(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21.O=C1[C@@H](N2CCc3c(Cl)cccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21ClN4O4S2.C21H19ClN4O3S2/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;22-17-2-1-3-18-16(17)8-11-26(18)19-9-12-25(20(19)27)14-4-6-15(7-5-14)31(28,29)24-21-23-10-13-30-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28);1-7,10,13,19H,8-9,11-12H2,(H,23,24)/t2*19-/m00/s1
InChIKeyICEFXGNWPNCRBD-KXSSUAHJSA-N
XLogP7.11
TPSA194.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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Related Compounds

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 53627648
4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466395
4-[3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 76056910
4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 160195972
4-[(3R)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465675
4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465738
(S)-2-(4-Chloroindolin-1-yl)-4-hydroxy-N-(4-(N-thiazol-2-ylsulfamoyl)phenyl)butanamide
CID 59465758
4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465817
4-[3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 72293382
2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 72293415
2-[3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87717904
4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 157116452

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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 158656278) is (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for (2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](CCO)N1CCc2c(Cl)cccc21.O=C1[C@@H](N2CCc3c(Cl)cccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ICEFXGNWPNCRBD-KXSSUAHJSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2.C21H19ClN4O3S2/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;22-17-2-1-3-18-16(17)8-11-26(18)19-9-12-25(20(19)27)14-4-6-15(7-5-14)31(28,29)24-21-23-10-13-30-21/h1-7,10,13,19,27H,8-9,11-12H2,(H,23,25)(H,24,28);1-7,10,13,19H,8-9,11-12H2,(H,23,24)/t2*19-/m00/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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
(2S)-2-(4-chloro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 968.00 g/mol, XLogP of 7.11, 13 rotatable bonds, 4 hydrogen bond donors, and 13 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;4-[(3S)-3-(4-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 158656278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).