(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide

C22H21Cl2N3O5S2 — CID 124554196

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H21Cl2N3O5S2/c1-15(27(33(2,29)30)20-10-6-16(23)7-11-20)22(28)25-18-8-12-21(13-9-18)34(31,32)26-19-5-3-4-17(24)14-19/h3-15,26H,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyBXTXTPRXDJJSPK-HNNXBMFYSA-N
MW542.47 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide (PubChem CID 124554196) has the molecular formula C22H21Cl2N3O5S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
PubChem CID124554196
Molecular FormulaC22H21Cl2N3O5S2
Molecular Weight542.47 g/mol
Exact Mass541.03
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H21Cl2N3O5S2/c1-15(27(33(2,29)30)20-10-6-16(23)7-11-20)22(28)25-18-8-12-21(13-9-18)34(31,32)26-19-5-3-4-17(24)14-19/h3-15,26H,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyBXTXTPRXDJJSPK-HNNXBMFYSA-N
XLogP4.59
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 126414588
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 3893347
(2R)-N-(3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126384834
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
(2R)-N-(3-bromophenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 1265285
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide (CID 124554196) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is BXTXTPRXDJJSPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S2/c1-15(27(33(2,29)30)20-10-6-16(23)7-11-20)22(28)25-18-8-12-21(13-9-18)34(31,32)26-19-5-3-4-17(24)14-19/h3-15,26H,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 542.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 124554196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).