N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C13H19ClN2O4S — CID 57137498

IUPACN-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCC(C)(C)ON(C=O)CCS(=O)(=O)Cc1cnccc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-13(2,3)20-16(10-17)6-7-21(18,19)9-11-8-15-5-4-12(11)14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyVQPLGOSLBIFMLG-UHFFFAOYSA-N
MW334.82 g/mol
LogP1.84
Rot. Bonds7

About N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 57137498) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.82 g/mol. Its IUPAC name is N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

Compound NameN-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide
PubChem CID57137498
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.82 g/mol
Exact Mass334.08
IUPAC NameN-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCC(C)(C)ON(C=O)CCS(=O)(=O)Cc1cnccc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-13(2,3)20-16(10-17)6-7-21(18,19)9-11-8-15-5-4-12(11)14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyVQPLGOSLBIFMLG-UHFFFAOYSA-N
XLogP1.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The IUPAC name of N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 57137498) is N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide.
What is the SMILES notation for N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The canonical SMILES for N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CC(C)(C)ON(C=O)CCS(=O)(=O)Cc1cnccc1Cl.
What is the InChIKey of N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The InChIKey is VQPLGOSLBIFMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-13(2,3)20-16(10-17)6-7-21(18,19)9-11-8-15-5-4-12(11)14/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 334.82 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-3-pyridinyl)methylsulfonyl]ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 57137498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).