4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide

C14H20ClN5O3S — CID 10523414

IUPAC4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1N1CCC(N)CC1
InChIInChI=1S/C14H20ClN5O3S/c1-24(22,23)12-6-9(13(21)19-14(17)18)10(15)7-11(12)20-4-2-8(16)3-5-20/h6-8H,2-5,16H2,1H3,(H4,17,18,19,21)
InChIKeyWIIGUNLVNYZXNC-UHFFFAOYSA-N
MW373.87 g/mol
LogP0.08
Rot. Bonds3

About 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide

4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide (PubChem CID 10523414) has the molecular formula C14H20ClN5O3S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
PubChem CID10523414
Molecular FormulaC14H20ClN5O3S
Molecular Weight373.87 g/mol
Exact Mass373.10
IUPAC Name4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1N1CCC(N)CC1
InChIInChI=1S/C14H20ClN5O3S/c1-24(22,23)12-6-9(13(21)19-14(17)18)10(15)7-11(12)20-4-2-8(16)3-5-20/h6-8H,2-5,16H2,1H3,(H4,17,18,19,21)
InChIKeyWIIGUNLVNYZXNC-UHFFFAOYSA-N
XLogP0.08
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide (CID 10523414) is 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1N1CCC(N)CC1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The InChIKey is WIIGUNLVNYZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O3S/c1-24(22,23)12-6-9(13(21)19-14(17)18)10(15)7-11(12)20-4-2-8(16)3-5-20/h6-8H,2-5,16H2,1H3,(H4,17,18,19,21).
What are the key properties of 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide has a molecular weight of 373.87 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide is sourced from PubChem (CID 10523414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).