(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate

C14H12Cl2N2O4S — CID 88792568

IUPAC(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C14H12Cl2N2O4S/c1-8(19)18-14-3-2-12(7-13(14)17)23(20,21)22-11-5-9(15)4-10(16)6-11/h2-7H,17H2,1H3,(H,18,19)
InChIKeyDCOIULIWQMYBSG-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.30
Rot. Bonds4

About (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate

(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate (PubChem CID 88792568) has the molecular formula C14H12Cl2N2O4S and a molecular weight of 375.23 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate
PubChem CID88792568
Molecular FormulaC14H12Cl2N2O4S
Molecular Weight375.23 g/mol
Exact Mass373.99
IUPAC Name(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C14H12Cl2N2O4S/c1-8(19)18-14-3-2-12(7-13(14)17)23(20,21)22-11-5-9(15)4-10(16)6-11/h2-7H,17H2,1H3,(H,18,19)
InChIKeyDCOIULIWQMYBSG-UHFFFAOYSA-N
XLogP3.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-4-(4-chlorophenoxy)phenyl]acetamide
CID 70625641
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
3-acetamido-5-amino-4-hydroxybenzenesulfonate
CID 36691339
(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate?
The IUPAC name of (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate (CID 88792568) is (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1N.
What is the InChIKey of (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate?
The InChIKey is DCOIULIWQMYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S/c1-8(19)18-14-3-2-12(7-13(14)17)23(20,21)22-11-5-9(15)4-10(16)6-11/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate?
(3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate has a molecular weight of 375.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 4-acetamido-3-aminobenzenesulfonate is sourced from PubChem (CID 88792568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).