N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide

C20H21N5O5S — CID 67588794

IUPACN-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cn2ccnc2)cc1
InChIInChI=1S/C20H21N5O5S/c1-31(28,29)18-10-14(19(27)24-20(21)22)4-7-17(18)30-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12,16,26H,11H2,1H3,(H4,21,22,24,27)
InChIKeyUYCNVYRCQJRTOJ-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.23
Rot. Bonds7

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

N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide (PubChem CID 67588794) 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-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide
PubChem CID67588794
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cn2ccnc2)cc1
InChIInChI=1S/C20H21N5O5S/c1-31(28,29)18-10-14(19(27)24-20(21)22)4-7-17(18)30-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12,16,26H,11H2,1H3,(H4,21,22,24,27)
InChIKeyUYCNVYRCQJRTOJ-UHFFFAOYSA-N
XLogP1.23
TPSA162.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide (CID 67588794) is N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)Cn2ccnc2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is UYCNVYRCQJRTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-31(28,29)18-10-14(19(27)24-20(21)22)4-7-17(18)30-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12,16,26H,11H2,1H3,(H4,21,22,24,27).
What are the key properties of N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 443.49 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 67588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).