N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide

C22H29N5O6S2 — CID 57047278

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide
SMILESCC(C)(c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(S(N)(=O)=O)c1)C1CCCN1
InChIInChI=1S/C22H29N5O6S2/c1-22(2,19-5-4-10-26-19)14-7-9-16(18(12-14)35(25,31)32)33-15-8-6-13(20(28)27-21(23)24)11-17(15)34(3,29)30/h6-9,11-12,19,26H,4-5,10H2,1-3H3,(H2,25,31,32)(H4,23,24,27,28)
InChIKeyKJMJGKDOYFTQTK-UHFFFAOYSA-N
MW523.64 g/mol
LogP0.97
Rot. Bonds7

About N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide (PubChem CID 57047278) has the molecular formula C22H29N5O6S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide
PubChem CID57047278
Molecular FormulaC22H29N5O6S2
Molecular Weight523.64 g/mol
Exact Mass523.16
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide
SMILESCC(C)(c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(S(N)(=O)=O)c1)C1CCCN1
InChIInChI=1S/C22H29N5O6S2/c1-22(2,19-5-4-10-26-19)14-7-9-16(18(12-14)35(25,31)32)33-15-8-6-13(20(28)27-21(23)24)11-17(15)34(3,29)30/h6-9,11-12,19,26H,4-5,10H2,1-3H3,(H2,25,31,32)(H4,23,24,27,28)
InChIKeyKJMJGKDOYFTQTK-UHFFFAOYSA-N
XLogP0.97
TPSA197.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 21469769
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide
CID 101053437
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide (CID 57047278) is N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide is CC(C)(c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(S(N)(=O)=O)c1)C1CCCN1.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide?
The InChIKey is KJMJGKDOYFTQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S2/c1-22(2,19-5-4-10-26-19)14-7-9-16(18(12-14)35(25,31)32)33-15-8-6-13(20(28)27-21(23)24)11-17(15)34(3,29)30/h6-9,11-12,19,26H,4-5,10H2,1-3H3,(H2,25,31,32)(H4,23,24,27,28).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide has a molecular weight of 523.64 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide is sourced from PubChem (CID 57047278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).