N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide

C20H21N5O5S — CID 18788850

IUPACN-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1
InChIInChI=1S/C20H21N5O5S/c1-31(28,29)17-10-13(19(27)25-20(21)22)4-7-16(17)30-14-5-2-12(3-6-14)15(26)11-18-23-8-9-24-18/h2-10,15,26H,11H2,1H3,(H,23,24)(H4,21,22,25,27)
InChIKeyBHEXMPQBIVTWQL-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.30
Rot. Bonds7

About N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide (PubChem CID 18788850) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide
PubChem CID18788850
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1
InChIInChI=1S/C20H21N5O5S/c1-31(28,29)17-10-13(19(27)25-20(21)22)4-7-16(17)30-14-5-2-12(3-6-14)15(26)11-18-23-8-9-24-18/h2-10,15,26H,11H2,1H3,(H,23,24)(H4,21,22,25,27)
InChIKeyBHEXMPQBIVTWQL-UHFFFAOYSA-N
XLogP1.30
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide (CID 18788850) is N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is BHEXMPQBIVTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-31(28,29)17-10-13(19(27)25-20(21)22)4-7-16(17)30-14-5-2-12(3-6-14)15(26)11-18-23-8-9-24-18/h2-10,15,26H,11H2,1H3,(H,23,24)(H4,21,22,25,27).
What are the key properties of N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 443.49 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 18788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).