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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Related Compounds

4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
CID 10523414
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
CID 10740684
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377791
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10853398
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 22445916
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 18937293
N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide
CID 57292206

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).