N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide

C24H20N2O2S — CID 100936136

IUPACN-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C24H20N2O2S/c1-26(2)21-12-10-20(11-13-21)25-29(27,28)22-14-18-8-6-16-4-3-5-17-7-9-19(15-22)24(18)23(16)17/h3-15,25H,1-2H3
InChIKeyQDPXQFHQUGUQOM-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.45
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide

N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide (PubChem CID 100936136) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide
PubChem CID100936136
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC NameN-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C24H20N2O2S/c1-26(2)21-12-10-20(11-13-21)25-29(27,28)22-14-18-8-6-16-4-3-5-17-7-9-19(15-22)24(18)23(16)17/h3-15,25H,1-2H3
InChIKeyQDPXQFHQUGUQOM-UHFFFAOYSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
3-[[4-(dimethylamino)phenyl]sulfamoyl]-N,N-diethylbenzamide
CID 109065116
3-amino-N-[4-(dimethylamino)phenyl]-5-fluorobenzenesulfonamide
CID 63322274
N-[4-(dimethylsulfamoyl)phenyl]naphthalene-2-sulfonamide
CID 2098625
3-[[4-(dimethylamino)phenyl]sulfamoyl]-N-propan-2-ylbenzamide
CID 109062218
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713
N-[3-(dimethylamino)phenyl]-4-(methylamino)benzenesulfonamide
CID 115378257
N-[4-(dimethylamino)phenyl]-2,3-dihydroxybenzenesulfonamide
CID 143109369
N-[4-(dimethylamino)phenyl]-3-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 11165024
N-[4-(dimethylamino)phenyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760604
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
N-[4-(dimethylamino)phenyl]sulfamoyl chloride
CID 84760640

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide (CID 100936136) is N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide is CN(C)c1ccc(NS(=O)(=O)c2cc3ccc4cccc5ccc(c2)c3c45)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide?
The InChIKey is QDPXQFHQUGUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-26(2)21-12-10-20(11-13-21)25-29(27,28)22-14-18-8-6-16-4-3-5-17-7-9-19(15-22)24(18)23(16)17/h3-15,25H,1-2H3.
What are the key properties of N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide?
N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide has a molecular weight of 400.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]pyrene-2-sulfonamide is sourced from PubChem (CID 100936136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).