N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide

C34H50N4O4S2 — CID 11700203

IUPACN-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCCN(CCCNCc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C34H50N4O4S2/c1-25-20-27(3)33(28(4)21-25)43(39,40)36-17-9-10-18-38(44(41,42)34-29(5)22-26(2)23-30(34)6)19-11-16-35-24-31-12-14-32(15-13-31)37(7)8/h12-15,20-23,35-36H,9-11,16-19,24H2,1-8H3
InChIKeyXUTIDKYFJQRGPD-UHFFFAOYSA-N
MW642.93 g/mol
LogP5.53
Rot. Bonds16

About N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide

N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11700203) has the molecular formula C34H50N4O4S2 and a molecular weight of 642.93 g/mol. Its IUPAC name is N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11700203
Molecular FormulaC34H50N4O4S2
Molecular Weight642.93 g/mol
Exact Mass642.33
IUPAC NameN-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCCN(CCCNCc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C34H50N4O4S2/c1-25-20-27(3)33(28(4)21-25)43(39,40)36-17-9-10-18-38(44(41,42)34-29(5)22-26(2)23-30(34)6)19-11-16-35-24-31-12-14-32(15-13-31)37(7)8/h12-15,20-23,35-36H,9-11,16-19,24H2,1-8H3
InChIKeyXUTIDKYFJQRGPD-UHFFFAOYSA-N
XLogP5.53
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide 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

2,4,6-trimethyl-N-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]propyl]amino]propyl]benzenesulfonamide
CID 10056638
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
4-tert-butyl-N-[3-(dimethylamino)propyl]-2,6-dimethylbenzenesulfonamide
CID 110758589
N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
2,4,6-trimethyl-N-[2-[methylsulfonyl(propyl)amino]ethyl]benzenesulfonamide
CID 113064916
dimethyl-[[4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191357
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide (CID 11700203) is N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCCCN(CCCNCc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is XUTIDKYFJQRGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4S2/c1-25-20-27(3)33(28(4)21-25)43(39,40)36-17-9-10-18-38(44(41,42)34-29(5)22-26(2)23-30(34)6)19-11-16-35-24-31-12-14-32(15-13-31)37(7)8/h12-15,20-23,35-36H,9-11,16-19,24H2,1-8H3.
What are the key properties of N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 642.93 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[4-(dimethylamino)phenyl]methylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11700203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).