N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide

C20H20N2O4S2 — CID 122375489

IUPACN-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-22(2)19-14-13-16(21-28(25,26)18-11-7-4-8-12-18)15-20(19)27(23,24)17-9-5-3-6-10-17/h3-15,21H,1-2H3
InChIKeyARIGUAJHJIVBSV-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide

N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide (PubChem CID 122375489) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide
PubChem CID122375489
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-22(2)19-14-13-16(21-28(25,26)18-11-7-4-8-12-18)15-20(19)27(23,24)17-9-5-3-6-10-17/h3-15,21H,1-2H3
InChIKeyARIGUAJHJIVBSV-UHFFFAOYSA-N
XLogP3.39
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonamido)-2-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 42748003
N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217436
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-[3-(dimethylamino)-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169371894
4-(benzenesulfonamido)-2-methylbenzenesulfonamide
CID 43246869
3-amino-N-[3-chloro-4-(dimethylamino)phenyl]benzenesulfonamide
CID 61111543
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
N-(2-tert-butyl-4-pyridinyl)benzenesulfonamide
CID 110444579
N-[3-(dimethylamino)-4-methylphenyl]-4-hydroxybenzenesulfonamide
CID 115378355
N-[3-(dimethylamino)phenyl]-4-(methylamino)benzenesulfonamide
CID 115378257
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide (CID 122375489) is N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide is CN(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide?
The InChIKey is ARIGUAJHJIVBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-22(2)19-14-13-16(21-28(25,26)18-11-7-4-8-12-18)15-20(19)27(23,24)17-9-5-3-6-10-17/h3-15,21H,1-2H3.
What are the key properties of N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide?
N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 122375489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).