N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide

C12H18N4O4S — CID 22877127

IUPACN-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
SMILESC[C@@H](O)CNc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H18N4O4S/c1-7(17)6-15-9-4-3-8(11(18)16-12(13)14)5-10(9)21(2,19)20/h3-5,7,15,17H,6H2,1-2H3,(H4,13,14,16,18)/t7-/m1/s1
InChIKeyUWEGLXMURXPDHM-SSDOTTSWSA-N
MW314.37 g/mol
LogP-0.70
Rot. Bonds5

About N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide (PubChem CID 22877127) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
PubChem CID22877127
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC NameN-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
SMILESC[C@@H](O)CNc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H18N4O4S/c1-7(17)6-15-9-4-3-8(11(18)16-12(13)14)5-10(9)21(2,19)20/h3-5,7,15,17H,6H2,1-2H3,(H4,13,14,16,18)/t7-/m1/s1
InChIKeyUWEGLXMURXPDHM-SSDOTTSWSA-N
XLogP-0.70
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide (CID 22877127) is N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide is C[C@@H](O)CNc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide?
The InChIKey is UWEGLXMURXPDHM-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-7(17)6-15-9-4-3-8(11(18)16-12(13)14)5-10(9)21(2,19)20/h3-5,7,15,17H,6H2,1-2H3,(H4,13,14,16,18)/t7-/m1/s1.
What are the key properties of N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide has a molecular weight of 314.37 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide is sourced from PubChem (CID 22877127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).