N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

C22H25N3O4S — CID 175022408

IUPACN,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCC(C)C(Nc1c(Nc2cccc(S(=O)(=O)N(C)C)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)18(15-9-6-5-7-10-15)24-20-19(21(26)22(20)27)23-16-11-8-12-17(13-16)30(28,29)25(3)4/h5-14,18,23-24H,1-4H3
InChIKeyDVSYFTVWCSVYRC-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.09
Rot. Bonds8

About N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (PubChem CID 175022408) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
PubChem CID175022408
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
SMILESCC(C)C(Nc1c(Nc2cccc(S(=O)(=O)N(C)C)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)18(15-9-6-5-7-10-15)24-20-19(21(26)22(20)27)23-16-11-8-12-17(13-16)30(28,29)25(3)4/h5-14,18,23-24H,1-4H3
InChIKeyDVSYFTVWCSVYRC-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide 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

3-[(2-methyl-1-phenylpropyl)amino]benzenesulfonamide
CID 43761251
N,N-dimethyl-3-[(4-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 123424384
N,N-dimethyl-3-(propan-2-ylsulfonylamino)benzenesulfonamide
CID 63000001
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 52592042
3-(hexan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43784811
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 8758830
N,N-dimethyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 121475823
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
N,N-dimethyl-3-[(3-propan-2-ylcyclobutyl)amino]benzenesulfonamide
CID 103561319

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (CID 175022408) is N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is CC(C)C(Nc1c(Nc2cccc(S(=O)(=O)N(C)C)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
The InChIKey is DVSYFTVWCSVYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14(2)18(15-9-6-5-7-10-15)24-20-19(21(26)22(20)27)23-16-11-8-12-17(13-16)30(28,29)25(3)4/h5-14,18,23-24H,1-4H3.
What are the key properties of N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?
N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 175022408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).