3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid

C15H14ClNO6S — CID 139945414

IUPAC3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO6S/c1-22-12-4-3-5-13(23-2)14(12)15(18)17-11-7-6-9(8-10(11)16)24(19,20)21/h3-8H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyYDDKNTDGDOIKQB-UHFFFAOYSA-N
MW371.80 g/mol
LogP2.86
Rot. Bonds5

About 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid

3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid (PubChem CID 139945414) has the molecular formula C15H14ClNO6S and a molecular weight of 371.80 g/mol. Its IUPAC name is 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
PubChem CID139945414
Molecular FormulaC15H14ClNO6S
Molecular Weight371.80 g/mol
Exact Mass371.02
IUPAC Name3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO6S/c1-22-12-4-3-5-13(23-2)14(12)15(18)17-11-7-6-9(8-10(11)16)24(19,20)21/h3-8H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyYDDKNTDGDOIKQB-UHFFFAOYSA-N
XLogP2.86
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-chlorophenyl)-2,6-dimethoxybenzamide
CID 28546769
4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid
CID 139945425
4-[(2-methoxybenzoyl)amino]-3-methylbenzenesulfonic acid
CID 139945309
N-(2-chloro-4-hydroxyphenyl)-2-fluoro-6-methoxybenzamide
CID 65434031
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
N-(2-chlorophenyl)-2-hydroxy-6-methoxybenzamide
CID 84579322
N-(2,6-dichlorophenyl)-2,6-dimethoxybenzamide
CID 3653582
3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid
CID 139945373
2,6-dichloro-N-(2-methoxyphenyl)benzamide
CID 853872
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-dimethoxybenzamide
CID 3482622
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 814241

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid (CID 139945414) is 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid is COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid?
The InChIKey is YDDKNTDGDOIKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO6S/c1-22-12-4-3-5-13(23-2)14(12)15(18)17-11-7-6-9(8-10(11)16)24(19,20)21/h3-8H,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid?
3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid has a molecular weight of 371.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 139945414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).