(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C23H26ClN5O5S2 — CID 99644487

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H26ClN5O5S2/c1-5-21(29(35(4,31)32)19-10-6-17(24)7-11-19)22(30)27-18-8-12-20(13-9-18)36(33,34)28-23-25-15(2)14-16(3)26-23/h6-14,21H,5H2,1-4H3,(H,27,30)(H,25,26,28)/t21-/m1/s1
InChIKeyGPAGDQSZPCJGGD-OAQYLSRUSA-N
MW552.08 g/mol
LogP3.73
Rot. Bonds9

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 99644487) has the molecular formula C23H26ClN5O5S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
PubChem CID99644487
Molecular FormulaC23H26ClN5O5S2
Molecular Weight552.08 g/mol
Exact Mass551.11
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H26ClN5O5S2/c1-5-21(29(35(4,31)32)19-10-6-17(24)7-11-19)22(30)27-18-8-12-20(13-9-18)36(33,34)28-23-25-15(2)14-16(3)26-23/h6-14,21H,5H2,1-4H3,(H,27,30)(H,25,26,28)/t21-/m1/s1
InChIKeyGPAGDQSZPCJGGD-OAQYLSRUSA-N
XLogP3.73
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99942502
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 43908051
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 99949700
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 99644487) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is GPAGDQSZPCJGGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN5O5S2/c1-5-21(29(35(4,31)32)19-10-6-17(24)7-11-19)22(30)27-18-8-12-20(13-9-18)36(33,34)28-23-25-15(2)14-16(3)26-23/h6-14,21H,5H2,1-4H3,(H,27,30)(H,25,26,28)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 552.08 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 99644487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).