N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide

C12H13ClN2O3S — CID 126841148

IUPACN-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ncc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-3-4-5-6-11(16)15-12-10(13)7-9(8-14-12)19(2,17)18/h1,7-8H,4-6H2,2H3,(H,14,15,16)
InChIKeyRTEBWEJWHKRXED-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.88
Rot. Bonds5

About N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide

N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide (PubChem CID 126841148) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide
PubChem CID126841148
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC NameN-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ncc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-3-4-5-6-11(16)15-12-10(13)7-9(8-14-12)19(2,17)18/h1,7-8H,4-6H2,2H3,(H,14,15,16)
InChIKeyRTEBWEJWHKRXED-UHFFFAOYSA-N
XLogP1.88
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide?
The IUPAC name of N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide (CID 126841148) is N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide.
What is the SMILES notation for N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide?
The canonical SMILES for N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide is C#CCCCC(=O)Nc1ncc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide?
The InChIKey is RTEBWEJWHKRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-3-4-5-6-11(16)15-12-10(13)7-9(8-14-12)19(2,17)18/h1,7-8H,4-6H2,2H3,(H,14,15,16).
What are the key properties of N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide?
N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide has a molecular weight of 300.77 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylsulfonyl-2-pyridinyl)hex-5-ynamide is sourced from PubChem (CID 126841148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).