N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

C22H26N4O2S — CID 1365188

IUPACN-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-16-6-12-22(13-7-16)29(27,28)24-23-15-19-14-17(2)26(18(19)3)21-10-8-20(9-11-21)25(4)5/h6-15,24H,1-5H3
InChIKeyUQYZLXYJBJDVSW-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.78
Rot. Bonds6

About N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 1365188) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID1365188
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-16-6-12-22(13-7-16)29(27,28)24-23-15-19-14-17(2)26(18(19)3)21-10-8-20(9-11-21)25(4)5/h6-15,24H,1-5H3
InChIKeyUQYZLXYJBJDVSW-UHFFFAOYSA-N
XLogP3.78
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline
CID 740296
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3999217
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 831810
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 136774445
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
N-[(2,4-dichlorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 668213
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 126002761
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 1365188) is N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1.
What is the InChIKey of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is UQYZLXYJBJDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16-6-12-22(13-7-16)29(27,28)24-23-15-19-14-17(2)26(18(19)3)21-10-8-20(9-11-21)25(4)5/h6-15,24H,1-5H3.
What are the key properties of N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1365188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).