(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide

C23H21Cl3N2O4S — CID 94863226

IUPAC(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H21Cl3N2O4S/c1-2-32-22-11-9-17(14-20(22)26)33(30,31)28-21(12-15-6-4-3-5-7-15)23(29)27-16-8-10-18(24)19(25)13-16/h3-11,13-14,21,28H,2,12H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyGWBCQDXBKHHWKN-NRFANRHFSA-N
MW527.86 g/mol
LogP5.57
Rot. Bonds9

About (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide (PubChem CID 94863226) has the molecular formula C23H21Cl3N2O4S and a molecular weight of 527.86 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
PubChem CID94863226
Molecular FormulaC23H21Cl3N2O4S
Molecular Weight527.86 g/mol
Exact Mass526.03
IUPAC Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H21Cl3N2O4S/c1-2-32-22-11-9-17(14-20(22)26)33(30,31)28-21(12-15-6-4-3-5-7-15)23(29)27-16-8-10-18(24)19(25)13-16/h3-11,13-14,21,28H,2,12H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyGWBCQDXBKHHWKN-NRFANRHFSA-N
XLogP5.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.86
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891098
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94863021
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 30166297
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 30166236
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide (CID 94863226) is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide?
The InChIKey is GWBCQDXBKHHWKN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21Cl3N2O4S/c1-2-32-22-11-9-17(14-20(22)26)33(30,31)28-21(12-15-6-4-3-5-7-15)23(29)27-16-8-10-18(24)19(25)13-16/h3-11,13-14,21,28H,2,12H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide?
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide has a molecular weight of 527.86 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 94863226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).