N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide

C19H23N5O5S — CID 57134459

IUPACN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
SMILESCN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26)
InChIKeyOATUKWMWGRSVGB-UHFFFAOYSA-N
MW433.49 g/mol
LogP0.80
Rot. Bonds7

About N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide (PubChem CID 57134459) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
PubChem CID57134459
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
SMILESCN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26)
InChIKeyOATUKWMWGRSVGB-UHFFFAOYSA-N
XLogP0.80
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide (CID 57134459) is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide is CN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is OATUKWMWGRSVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26).
What are the key properties of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 57134459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).