N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide

C21H23N3O2S — CID 112988717

IUPACN-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C21H23N3O2S/c1-16-5-4-6-21(15-16)27(25,26)23-19-9-7-17(8-10-19)22-18-11-13-20(14-12-18)24(2)3/h4-15,22-23H,1-3H3
InChIKeyQHQAJNIPDMLLTK-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide

N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide (PubChem CID 112988717) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
PubChem CID112988717
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C21H23N3O2S/c1-16-5-4-6-21(15-16)27(25,26)23-19-9-7-17(8-10-19)22-18-11-13-20(14-12-18)24(2)3/h4-15,22-23H,1-3H3
InChIKeyQHQAJNIPDMLLTK-UHFFFAOYSA-N
XLogP4.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
3-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113094332
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide
CID 100936136
N-[4-(2,4-difluoroanilino)phenyl]-3-methylbenzenesulfonamide
CID 112989459
3-methyl-N-[4-[methyl(2-pyridin-4-ylethyl)amino]phenyl]benzenesulfonamide
CID 112983762
N-[4-(1-hydroxyethyl)phenyl]-3-methylbenzenesulfonamide
CID 43508584
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide (CID 112988717) is N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc(N(C)C)cc3)cc2)c1.
What is the InChIKey of N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide?
The InChIKey is QHQAJNIPDMLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-5-4-6-21(15-16)27(25,26)23-19-9-7-17(8-10-19)22-18-11-13-20(14-12-18)24(2)3/h4-15,22-23H,1-3H3.
What are the key properties of N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide?
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 112988717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).