propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate

C22H27ClN2O6S — CID 24516750

IUPACpropan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27ClN2O6S/c1-14(2)31-21(26)13-19(15-6-9-17(30-5)10-7-15)24-22(27)16-8-11-18(23)20(12-16)32(28,29)25(3)4/h6-12,14,19H,13H2,1-5H3,(H,24,27)
InChIKeySBNXIWWTWMZGJR-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.41
Rot. Bonds9

About propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 24516750) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID24516750
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Namepropan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27ClN2O6S/c1-14(2)31-21(26)13-19(15-6-9-17(30-5)10-7-15)24-22(27)16-8-11-18(23)20(12-16)32(28,29)25(3)4/h6-12,14,19H,13H2,1-5H3,(H,24,27)
InChIKeySBNXIWWTWMZGJR-UHFFFAOYSA-N
XLogP3.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
4-chloro-N-[1-(4-chlorophenyl)propyl]-3-(dimethylsulfamoyl)benzamide
CID 24600801
propan-2-yl (3S)-3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 31864541
4-chloro-3-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568374
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
4-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 9451752
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
N-[1-(3,4-dichlorophenyl)butyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 60603932
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 94020007

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 24516750) is propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is SBNXIWWTWMZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-14(2)31-21(26)13-19(15-6-9-17(30-5)10-7-15)24-22(27)16-8-11-18(23)20(12-16)32(28,29)25(3)4/h6-12,14,19H,13H2,1-5H3,(H,24,27).
What are the key properties of propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate?
propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 482.99 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 24516750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).