(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C21H22ClN5O6S2 — CID 99644737

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H22ClN5O6S2/c1-14(27(34(3,29)30)16-7-10-19(33-2)18(22)13-16)20(28)25-15-5-8-17(9-6-15)35(31,32)26-21-23-11-4-12-24-21/h4-14H,1-3H3,(H,25,28)(H,23,24,26)/t14-/m0/s1
InChIKeyHGYJAKBEEMUBDS-AWEZNQCLSA-N
MW540.02 g/mol
LogP2.73
Rot. Bonds9

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 99644737) has the molecular formula C21H22ClN5O6S2 and a molecular weight of 540.02 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID99644737
Molecular FormulaC21H22ClN5O6S2
Molecular Weight540.02 g/mol
Exact Mass539.07
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H22ClN5O6S2/c1-14(27(34(3,29)30)16-7-10-19(33-2)18(22)13-16)20(28)25-15-5-8-17(9-6-15)35(31,32)26-21-23-11-4-12-24-21/h4-14H,1-3H3,(H,25,28)(H,23,24,26)/t14-/m0/s1
InChIKeyHGYJAKBEEMUBDS-AWEZNQCLSA-N
XLogP2.73
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 98054838
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125075043
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
N-(3,4-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674088
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 124555621
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
(2R)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124552410
3-chloro-4-methoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 99644737) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is HGYJAKBEEMUBDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN5O6S2/c1-14(27(34(3,29)30)16-7-10-19(33-2)18(22)13-16)20(28)25-15-5-8-17(9-6-15)35(31,32)26-21-23-11-4-12-24-21/h4-14H,1-3H3,(H,25,28)(H,23,24,26)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 540.02 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 99644737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).