N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide

C15H22N4O4S — CID 101053437

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide
SMILESCc1cc(OC2CCCNC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(9)14(20)19-15(16)17/h6-7,10,18H,3-5,8H2,1-2H3,(H4,16,17,19,20)
InChIKeyVCWPMGXABXFOSJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.06
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide (PubChem CID 101053437) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide
PubChem CID101053437
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide
SMILESCc1cc(OC2CCCNC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(9)14(20)19-15(16)17/h6-7,10,18H,3-5,8H2,1-2H3,(H4,16,17,19,20)
InChIKeyVCWPMGXABXFOSJ-UHFFFAOYSA-N
XLogP-0.06
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
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-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927207
4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 22445916
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
CID 18788907
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
CID 11584810
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-but-1-en-2-yl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 19688132
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide (CID 101053437) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide is Cc1cc(OC2CCCNC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide?
The InChIKey is VCWPMGXABXFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(9)14(20)19-15(16)17/h6-7,10,18H,3-5,8H2,1-2H3,(H4,16,17,19,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide has a molecular weight of 354.43 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide is sourced from PubChem (CID 101053437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).