4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane

C13H14Cl2N2O5S2 — CID 21401196

IUPAC4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane
SMILESC.Nc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1Cl
InChIInChI=1S/C12H10Cl2N2O5S2.CH4/c13-9-6-12(10(14)5-11(9)15)22(17,18)16-7-1-3-8(4-2-7)23(19,20)21;/h1-6,16H,15H2,(H,19,20,21);1H4
InChIKeyQHVPGJWDCSIALB-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.26
Rot. Bonds4

About 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane

4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane (PubChem CID 21401196) has the molecular formula C13H14Cl2N2O5S2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane.

Molecular Properties

Compound Name4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane
PubChem CID21401196
Molecular FormulaC13H14Cl2N2O5S2
Molecular Weight413.30 g/mol
Exact Mass411.97
IUPAC Name4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane
SMILESC.Nc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1Cl
InChIInChI=1S/C12H10Cl2N2O5S2.CH4/c13-9-6-12(10(14)5-11(9)15)22(17,18)16-7-1-3-8(4-2-7)23(19,20)21;/h1-6,16H,15H2,(H,19,20,21);1H4
InChIKeyQHVPGJWDCSIALB-UHFFFAOYSA-N
XLogP3.26
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
CID 7477012
4-amino-3-chloro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 18758681
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
CID 154097615
3-amino-4-chloro-N-phenylbenzenesulfonamide
CID 2873180
4-amino-2,5-dichloro-N-propan-2-ylbenzenesulfonamide
CID 57320385
2-amino-5-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 54888841
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
5-amino-2-chloro-N-(4-cyanophenyl)-4-fluorobenzenesulfonamide
CID 61111884
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane?
The IUPAC name of 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane (CID 21401196) is 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane.
What is the SMILES notation for 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane?
The canonical SMILES for 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane is C.Nc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane?
The InChIKey is QHVPGJWDCSIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O5S2.CH4/c13-9-6-12(10(14)5-11(9)15)22(17,18)16-7-1-3-8(4-2-7)23(19,20)21;/h1-6,16H,15H2,(H,19,20,21);1H4.
What are the key properties of 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane?
4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane has a molecular weight of 413.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane is sourced from PubChem (CID 21401196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).