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

C23H23ClN2O5S2 — CID 94027073

IUPAC(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C23H23ClN2O5S2/c1-15(32-17-10-13-21(30-2)22(14-17)31-3)23(27)25-16-8-11-18(12-9-16)33(28,29)26-20-7-5-4-6-19(20)24/h4-15,26H,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyNSIBZBDGAWTARY-HNNXBMFYSA-N
MW507.03 g/mol
LogP5.28
Rot. Bonds9

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

(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 94027073) has the molecular formula C23H23ClN2O5S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID94027073
Molecular FormulaC23H23ClN2O5S2
Molecular Weight507.03 g/mol
Exact Mass506.07
IUPAC Name(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C23H23ClN2O5S2/c1-15(32-17-10-13-21(30-2)22(14-17)31-3)23(27)25-16-8-11-18(12-9-16)33(28,29)26-20-7-5-4-6-19(20)24/h4-15,26H,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyNSIBZBDGAWTARY-HNNXBMFYSA-N
XLogP5.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94018937
(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94864154
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 28565199
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 94027073) is (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1OC.
What is the InChIKey of (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is NSIBZBDGAWTARY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S2/c1-15(32-17-10-13-21(30-2)22(14-17)31-3)23(27)25-16-8-11-18(12-9-16)33(28,29)26-20-7-5-4-6-19(20)24/h4-15,26H,1-3H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 507.03 g/mol, XLogP of 5.28, 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-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 94027073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).