(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C23H22Cl2N2O5S2 — CID 94864154

IUPAC(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1OC
InChIInChI=1S/C23H22Cl2N2O5S2/c1-14(33-17-7-11-21(31-2)22(13-17)32-3)23(28)26-16-5-8-18(9-6-16)34(29,30)27-20-10-4-15(24)12-19(20)25/h4-14,27H,1-3H3,(H,26,28)/t14-/m0/s1
InChIKeyAASZSWGDWFEICU-AWEZNQCLSA-N
MW541.48 g/mol
LogP5.93
Rot. Bonds9

About (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 94864154) has the molecular formula C23H22Cl2N2O5S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID94864154
Molecular FormulaC23H22Cl2N2O5S2
Molecular Weight541.48 g/mol
Exact Mass540.03
IUPAC Name(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1OC
InChIInChI=1S/C23H22Cl2N2O5S2/c1-14(33-17-7-11-21(31-2)22(13-17)32-3)23(28)26-16-5-8-18(9-6-16)34(29,30)27-20-10-4-15(24)12-19(20)25/h4-14,27H,1-3H3,(H,26,28)/t14-/m0/s1
InChIKeyAASZSWGDWFEICU-AWEZNQCLSA-N
XLogP5.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027073
(2R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94018937
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2R)-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 92681887
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 28565199
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 8859309
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 94864154) is (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1OC.
What is the InChIKey of (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is AASZSWGDWFEICU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5S2/c1-14(33-17-7-11-21(31-2)22(13-17)32-3)23(28)26-16-5-8-18(9-6-16)34(29,30)27-20-10-4-15(24)12-19(20)25/h4-14,27H,1-3H3,(H,26,28)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 541.48 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 94864154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).