(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide

C25H23Cl2N3O5S — CID 122523363

IUPAC(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C25H23Cl2N3O5S/c1-30(18-10-11-22-17(15-18)12-13-35-22)24(31)21(14-16-6-3-2-4-7-16)28-25(32)29-36(33,34)23-19(26)8-5-9-20(23)27/h2-11,15,21H,12-14H2,1H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyPOGBCQOXAGSXDA-NRFANRHFSA-N
MW548.45 g/mol
LogP4.19
Rot. Bonds7

About (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide

(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide (PubChem CID 122523363) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide
PubChem CID122523363
Molecular FormulaC25H23Cl2N3O5S
Molecular Weight548.45 g/mol
Exact Mass547.07
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C25H23Cl2N3O5S/c1-30(18-10-11-22-17(15-18)12-13-35-22)24(31)21(14-16-6-3-2-4-7-16)28-25(32)29-36(33,34)23-19(26)8-5-9-20(23)27/h2-11,15,21H,12-14H2,1H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyPOGBCQOXAGSXDA-NRFANRHFSA-N
XLogP4.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122523392
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
CID 123978616
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510020
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-2-[(1-benzylcyclopropyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide;(2S)-2-[(4-chlorophenyl)methylsulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide;(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide;(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenyl-2-[(2-propan-2-ylcyclopropyl)sulfonylcarbamoylamino]propanamide;(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfonylcarbamoylamino]propanamide
CID 157369921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide (CID 122523363) is (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc2c(c1)CCO2.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide?
The InChIKey is POGBCQOXAGSXDA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-30(18-10-11-22-17(15-18)12-13-35-22)24(31)21(14-16-6-3-2-4-7-16)28-25(32)29-36(33,34)23-19(26)8-5-9-20(23)27/h2-11,15,21H,12-14H2,1H3,(H2,28,29,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide has a molecular weight of 548.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122523363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).