1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene

C19H20Cl2N2O5S — CID 69184246

IUPAC1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene
SMILESCOC(=O)c1ccc(N(C(Cc2cccc(Cl)c2Cl)C(=O)N(C)C)S(=O)O)cc1
InChIInChI=1S/C19H20Cl2N2O5S/c1-22(2)18(24)16(11-13-5-4-6-15(20)17(13)21)23(29(26)27)14-9-7-12(8-10-14)19(25)28-3/h4-10,16H,11H2,1-3H3,(H,26,27)
InChIKeyBISNBGKCVRMAMC-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.42
Rot. Bonds7

About 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene

1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene (PubChem CID 69184246) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene
PubChem CID69184246
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Name1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene
SMILESCOC(=O)c1ccc(N(C(Cc2cccc(Cl)c2Cl)C(=O)N(C)C)S(=O)O)cc1
InChIInChI=1S/C19H20Cl2N2O5S/c1-22(2)18(24)16(11-13-5-4-6-15(20)17(13)21)23(29(26)27)14-9-7-12(8-10-14)19(25)28-3/h4-10,16H,11H2,1-3H3,(H,26,27)
InChIKeyBISNBGKCVRMAMC-UHFFFAOYSA-N
XLogP3.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
methyl 4-[(2-acetyloxyacetyl)sulfamoyl-[(2,3-dichlorophenyl)methyl]amino]benzoate
CID 69185064
methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
CID 69182504
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 115954792
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
CID 175039731
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
(3-methoxycarbonyl-N-methylanilino)methanesulfinic acid
CID 174509231

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene?
The IUPAC name of 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene (CID 69184246) is 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene is COC(=O)c1ccc(N(C(Cc2cccc(Cl)c2Cl)C(=O)N(C)C)S(=O)O)cc1.
What is the InChIKey of 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene?
The InChIKey is BISNBGKCVRMAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-22(2)18(24)16(11-13-5-4-6-15(20)17(13)21)23(29(26)27)14-9-7-12(8-10-14)19(25)28-3/h4-10,16H,11H2,1-3H3,(H,26,27).
What are the key properties of 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene?
1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene has a molecular weight of 459.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[3-(dimethylamino)-2-(4-methoxycarbonyl-N-sulfinoanilino)-3-oxopropyl]benzene is sourced from PubChem (CID 69184246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).