1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene

C16H14Cl2NO4S- — CID 69185403

IUPAC1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
SMILESCOC(=O)c1ccccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C16H15Cl2NO4S/c1-23-16(20)12-6-2-3-8-14(12)19(24(21)22)10-9-11-5-4-7-13(17)15(11)18/h2-8H,9-10H2,1H3,(H,21,22)/p-1
InChIKeyVYHHVNDFABLDSK-UHFFFAOYSA-M
MW387.26 g/mol
LogP3.62
Rot. Bonds6

About 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene

1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene (PubChem CID 69185403) has the molecular formula C16H14Cl2NO4S- and a molecular weight of 387.26 g/mol. Its IUPAC name is 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
PubChem CID69185403
Molecular FormulaC16H14Cl2NO4S-
Molecular Weight387.26 g/mol
Exact Mass386.00
IUPAC Name1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene
SMILESCOC(=O)c1ccccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-]
InChIInChI=1S/C16H15Cl2NO4S/c1-23-16(20)12-6-2-3-8-14(12)19(24(21)22)10-9-11-5-4-7-13(17)15(11)18/h2-8H,9-10H2,1H3,(H,21,22)/p-1
InChIKeyVYHHVNDFABLDSK-UHFFFAOYSA-M
XLogP3.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
CID 69183487
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
CID 66757222
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
1-(2-chlorophenyl)-2-(2,3-dichlorophenyl)ethanone
CID 107307846
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
methyl 2-[(2,3-dichlorophenyl)methylamino]-5-fluorobenzoate
CID 43735444
2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
CID 69185366
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene?
The IUPAC name of 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene (CID 69185403) is 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene is COC(=O)c1ccccc1N(CCc1cccc(Cl)c1Cl)S(=O)[O-].
What is the InChIKey of 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene?
The InChIKey is VYHHVNDFABLDSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-23-16(20)12-6-2-3-8-14(12)19(24(21)22)10-9-11-5-4-7-13(17)15(11)18/h2-8H,9-10H2,1H3,(H,21,22)/p-1.
What are the key properties of 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene?
1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene has a molecular weight of 387.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[2-(2-methoxycarbonyl-N-sulfinatoanilino)ethyl]benzene is sourced from PubChem (CID 69185403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).