2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate

C19H22Cl2N3O3S- — CID 164907224

IUPAC2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
SMILESCS(=O)[O-].NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C18H19Cl2N3O.CH4O2S/c19-15-4-3-12(16(20)7-15)6-17(22)18(24)23-9-13-2-1-11(8-21)5-14(13)10-23;1-4(2)3/h1-5,7,17H,6,8-10,21-22H2;1H3,(H,2,3)/p-1
InChIKeyVILIAKSVXGXFGH-UHFFFAOYSA-M
MW443.38 g/mol
LogP2.36
Rot. Bonds4

About 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate

2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate (PubChem CID 164907224) has the molecular formula C19H22Cl2N3O3S- and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate.

Molecular Properties

Compound Name2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
PubChem CID164907224
Molecular FormulaC19H22Cl2N3O3S-
Molecular Weight443.38 g/mol
Exact Mass442.08
IUPAC Name2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
SMILESCS(=O)[O-].NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C18H19Cl2N3O.CH4O2S/c19-15-4-3-12(16(20)7-15)6-17(22)18(24)23-9-13-2-1-11(8-21)5-14(13)10-23;1-4(2)3/h1-5,7,17H,6,8-10,21-22H2;1H3,(H,2,3)/p-1
InChIKeyVILIAKSVXGXFGH-UHFFFAOYSA-M
XLogP2.36
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
CID 69193312
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 172852940
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 175782051
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate?
The IUPAC name of 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate (CID 164907224) is 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate.
What is the SMILES notation for 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate?
The canonical SMILES for 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate is CS(=O)[O-].NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate?
The InChIKey is VILIAKSVXGXFGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19Cl2N3O.CH4O2S/c19-15-4-3-12(16(20)7-15)6-17(22)18(24)23-9-13-2-1-11(8-21)5-14(13)10-23;1-4(2)3/h1-5,7,17H,6,8-10,21-22H2;1H3,(H,2,3)/p-1.
What are the key properties of 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate?
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate has a molecular weight of 443.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate is sourced from PubChem (CID 164907224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).