N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide

C20H31N5O3S — CID 57292206

IUPACN-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(C(=O)N=C(N)N)ccc2N2CCCCC2)C1
InChIInChI=1S/C20H31N5O3S/c1-14-10-15(2)13-25(12-14)29(27,28)18-11-16(19(26)23-20(21)22)6-7-17(18)24-8-4-3-5-9-24/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H4,21,22,23,26)
InChIKeyFTYOFJOALLQGSR-UHFFFAOYSA-N
MW421.57 g/mol
LogP1.76
Rot. Bonds4

About N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide

N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide (PubChem CID 57292206) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide
PubChem CID57292206
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(C(=O)N=C(N)N)ccc2N2CCCCC2)C1
InChIInChI=1S/C20H31N5O3S/c1-14-10-15(2)13-25(12-14)29(27,28)18-11-16(19(26)23-20(21)22)6-7-17(18)24-8-4-3-5-9-24/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H4,21,22,23,26)
InChIKeyFTYOFJOALLQGSR-UHFFFAOYSA-N
XLogP1.76
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
N-ethyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349269
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide
CID 10645093
N-cyclopentyl-4-pyrrolidin-1-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46349079
N-(3-acetylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 34832529
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 42923595
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648957
4-piperidin-1-yl-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 55463254
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide (CID 57292206) is N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)N=C(N)N)ccc2N2CCCCC2)C1.
What is the InChIKey of N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide?
The InChIKey is FTYOFJOALLQGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-14-10-15(2)13-25(12-14)29(27,28)18-11-16(19(26)23-20(21)22)6-7-17(18)24-8-4-3-5-9-24/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H4,21,22,23,26).
What are the key properties of N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide?
N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide has a molecular weight of 421.57 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 57292206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).