N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide

C18H19Cl2N3O2S — CID 164907179

IUPACN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
SMILESCS(=O)Nc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C18H19Cl2N3O2S/c1-26(25)22-15-5-3-12-9-23(10-13(12)6-15)18(24)17(21)7-11-2-4-14(19)8-16(11)20/h2-6,8,17,22H,7,9-10,21H2,1H3
InChIKeyMGCQONRWWWAAAF-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.11
Rot. Bonds5

About N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide

N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide (PubChem CID 164907179) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
PubChem CID164907179
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC NameN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
SMILESCS(=O)Nc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C18H19Cl2N3O2S/c1-26(25)22-15-5-3-12-9-23(10-13(12)6-15)18(24)17(21)7-11-2-4-14(19)8-16(11)20/h2-6,8,17,22H,7,9-10,21H2,1H3
InChIKeyMGCQONRWWWAAAF-UHFFFAOYSA-N
XLogP3.11
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One
CID 53357987
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]acetamide;hydrochloride
CID 156011195
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-phenylpropanamide;hydrochloride
CID 156015119
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-2-phenylacetamide;hydrochloride
CID 156016107
(2R)-2-amino-1-(5-amino-1,3-dihydroisoindol-2-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 156016357
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 156016699
2-Amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69186099
[(2R)-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-1-oxopropan-2-yl]azanium
CID 72200517
2-(4-chlorophenyl)-N-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 71839057
(2R)-2-amino-1-(5-amino-1,3-dihydroisoindol-2-yl)-3-(2,4-dichlorophenyl)propan-1-one
CID 69182465
N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-2,5-difluorobenzamide
CID 69193665
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-2,5-difluorobenzamide
CID 69193667

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide?
The IUPAC name of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide (CID 164907179) is N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide.
What is the SMILES notation for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide?
The canonical SMILES for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide is CS(=O)Nc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide?
The InChIKey is MGCQONRWWWAAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-26(25)22-15-5-3-12-9-23(10-13(12)6-15)18(24)17(21)7-11-2-4-14(19)8-16(11)20/h2-6,8,17,22H,7,9-10,21H2,1H3.
What are the key properties of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide?
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide has a molecular weight of 412.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide is sourced from PubChem (CID 164907179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).