N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide

C19H29N5O3S — CID 10645093

IUPACN-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N2CCCCC2)cc1N1CCCCC1
InChIInChI=1S/C19H29N5O3S/c1-28(26,27)17-12-14(18(25)22-19(20)21)15(23-8-4-2-5-9-23)13-16(17)24-10-6-3-7-11-24/h12-13H,2-11H2,1H3,(H4,20,21,22,25)
InChIKeyNNMNASJTXDACMF-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.48
Rot. Bonds4

About N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide

N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide (PubChem CID 10645093) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide
PubChem CID10645093
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N2CCCCC2)cc1N1CCCCC1
InChIInChI=1S/C19H29N5O3S/c1-28(26,27)17-12-14(18(25)22-19(20)21)15(23-8-4-2-5-9-23)13-16(17)24-10-6-3-7-11-24/h12-13H,2-11H2,1H3,(H4,20,21,22,25)
InChIKeyNNMNASJTXDACMF-UHFFFAOYSA-N
XLogP1.48
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide?
The IUPAC name of N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide (CID 10645093) is N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N2CCCCC2)cc1N1CCCCC1.
What is the InChIKey of N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide?
The InChIKey is NNMNASJTXDACMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-28(26,27)17-12-14(18(25)22-19(20)21)15(23-8-4-2-5-9-23)13-16(17)24-10-6-3-7-11-24/h12-13H,2-11H2,1H3,(H4,20,21,22,25).
What are the key properties of N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide?
N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide has a molecular weight of 407.54 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methylsulfonyl-2,4-di(piperidin-1-yl)benzamide is sourced from PubChem (CID 10645093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).