N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide

C12H13N5O3S — CID 10804644

IUPACN-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1ccnc1
InChIInChI=1S/C12H13N5O3S/c1-21(19,20)10-6-8(11(18)16-12(13)14)2-3-9(10)17-5-4-15-7-17/h2-7H,1H3,(H4,13,14,16,18)
InChIKeyPKBDXIMDIMTNMJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP-0.31
Rot. Bonds3

About N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide (PubChem CID 10804644) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide
PubChem CID10804644
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1ccnc1
InChIInChI=1S/C12H13N5O3S/c1-21(19,20)10-6-8(11(18)16-12(13)14)2-3-9(10)17-5-4-15-7-17/h2-7H,1H3,(H4,13,14,16,18)
InChIKeyPKBDXIMDIMTNMJ-UHFFFAOYSA-N
XLogP-0.31
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(1H-imidazol-1-yl)benzamide
CID 2768493
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylbenzamide
CID 24685445
N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide
CID 10592895
2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide
CID 10641018
N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide
CID 10735529
N-(diaminomethylidene)-2-methyl-4-(4-methylimidazol-1-yl)-5-methylsulfonylbenzamide
CID 10759231
N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide
CID 10782013
4-(Allyl-methanesulfonyl-amino)-N-(3-imidazol-1-yl-propyl)-benzamide
CID 6458748
1-[4-[4-(1-Methylimidazol-4-yl)sulfonylpiperazino]phenyl]ethanone
CID 20958609
N-(4-acetylphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 677703
4-[2-(1-Methylimidazol-2-yl)sulfanylpropanoylamino]benzamide
CID 24162519
4-(dimethylsulfamoyl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 4782656

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide (CID 10804644) is N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1ccnc1.
What is the InChIKey of N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide?
The InChIKey is PKBDXIMDIMTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-21(19,20)10-6-8(11(18)16-12(13)14)2-3-9(10)17-5-4-15-7-17/h2-7H,1H3,(H4,13,14,16,18).
What are the key properties of N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide has a molecular weight of 307.34 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-imidazol-1-yl-3-methylsulfonylbenzamide is sourced from PubChem (CID 10804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).