2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid

C18H15ClN2O3S — CID 134343115

IUPAC2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid
SMILESO=S(O)c1ccc(Oc2cccnc2)cc1CNc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3S/c19-14-3-1-4-15(10-14)21-11-13-9-16(6-7-18(13)25(22)23)24-17-5-2-8-20-12-17/h1-10,12,21H,11H2,(H,22,23)
InChIKeyNIJYHMPKMACZCD-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.72
Rot. Bonds6

About 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid

2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid (PubChem CID 134343115) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid.

Molecular Properties

Compound Name2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid
PubChem CID134343115
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid
SMILESO=S(O)c1ccc(Oc2cccnc2)cc1CNc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O3S/c19-14-3-1-4-15(10-14)21-11-13-9-16(6-7-18(13)25(22)23)24-17-5-2-8-20-12-17/h1-10,12,21H,11H2,(H,22,23)
InChIKeyNIJYHMPKMACZCD-UHFFFAOYSA-N
XLogP4.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol
CID 142303722
3-chloro-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337765
2-(3-chlorophenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 58349292
N-[(2,4-dichlorophenyl)methyl]pyridin-3-amine;dihydrochloride
CID 71432381
methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
CID 115461452
N-[(5-chloro-2-methoxyphenyl)methyl]pyridin-3-amine
CID 54905217
methanesulfonic acid;3-(3-methylphenoxy)pyridine
CID 117068642
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
5-[(3-chloroanilino)methyl]quinolin-8-ol
CID 698143
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
N-(3-chlorophenyl)-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566112
3-(3-chloroanilino)-N-(4-phenoxyphenyl)propanamide
CID 109038068

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid?
The IUPAC name of 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid (CID 134343115) is 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid.
What is the SMILES notation for 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid?
The canonical SMILES for 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid is O=S(O)c1ccc(Oc2cccnc2)cc1CNc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid?
The InChIKey is NIJYHMPKMACZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c19-14-3-1-4-15(10-14)21-11-13-9-16(6-7-18(13)25(22)23)24-17-5-2-8-20-12-17/h1-10,12,21H,11H2,(H,22,23).
What are the key properties of 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid?
2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid has a molecular weight of 374.85 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid is sourced from PubChem (CID 134343115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).