1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene

C20H22Cl2N3O4S- — CID 69183545

IUPAC1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
SMILESCC(=O)NCCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-3-12-24-20(27)16-6-8-17(9-7-16)25(30(28)29)13-10-15-4-2-5-18(21)19(15)22/h2,4-9H,3,10-13H2,1H3,(H,23,26)(H,24,27)(H,28,29)/p-1
InChIKeyOJLBFAGJUAJMJP-UHFFFAOYSA-M
MW471.39 g/mol
LogP3.09
Rot. Bonds10

About 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene

1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene (PubChem CID 69183545) has the molecular formula C20H22Cl2N3O4S- and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene.

Molecular Properties

Compound Name1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
PubChem CID69183545
Molecular FormulaC20H22Cl2N3O4S-
Molecular Weight471.39 g/mol
Exact Mass470.07
IUPAC Name1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
SMILESCC(=O)NCCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-3-12-24-20(27)16-6-8-17(9-7-16)25(30(28)29)13-10-15-4-2-5-18(21)19(15)22/h2,4-9H,3,10-13H2,1H3,(H,23,26)(H,24,27)(H,28,29)/p-1
InChIKeyOJLBFAGJUAJMJP-UHFFFAOYSA-M
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
CID 69183487
2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
CID 69185366
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
CID 69492936
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
CID 69181284
1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
CID 69185403
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide
CID 69181137
4-[4-[2-(2,3-dichlorophenyl)ethylcarbamoyl]phenoxy]benzamide
CID 56548908
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-2-chloro-6-fluorobenzamide
CID 121062127
N-[2-[[(2,3-dichlorophenyl)methyl-methylcarbamoyl]amino]ethyl]benzamide
CID 55589948

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The IUPAC name of 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene (CID 69183545) is 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene.
What is the SMILES notation for 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The canonical SMILES for 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene is CC(=O)NCCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1.
What is the InChIKey of 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
The InChIKey is OJLBFAGJUAJMJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-3-12-24-20(27)16-6-8-17(9-7-16)25(30(28)29)13-10-15-4-2-5-18(21)19(15)22/h2,4-9H,3,10-13H2,1H3,(H,23,26)(H,24,27)(H,28,29)/p-1.
What are the key properties of 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene?
1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene has a molecular weight of 471.39 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene is sourced from PubChem (CID 69183545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).