N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide

C17H21N3O3S — CID 140582653

IUPACN-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide
SMILESCCCC(NC(=O)c1ccncc1)c1ccnc(S(=O)(=O)CC)c1
InChIInChI=1S/C17H21N3O3S/c1-3-5-15(20-17(21)13-6-9-18-10-7-13)14-8-11-19-16(12-14)24(22,23)4-2/h6-12,15H,3-5H2,1-2H3,(H,20,21)
InChIKeyRWOGCTPYKAOHDM-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.54
Rot. Bonds7

About N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide

N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide (PubChem CID 140582653) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide
PubChem CID140582653
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide
SMILESCCCC(NC(=O)c1ccncc1)c1ccnc(S(=O)(=O)CC)c1
InChIInChI=1S/C17H21N3O3S/c1-3-5-15(20-17(21)13-6-9-18-10-7-13)14-8-11-19-16(12-14)24(22,23)4-2/h6-12,15H,3-5H2,1-2H3,(H,20,21)
InChIKeyRWOGCTPYKAOHDM-UHFFFAOYSA-N
XLogP2.54
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide (CID 140582653) is N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide is CCCC(NC(=O)c1ccncc1)c1ccnc(S(=O)(=O)CC)c1.
What is the InChIKey of N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide?
The InChIKey is RWOGCTPYKAOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-5-15(20-17(21)13-6-9-18-10-7-13)14-8-11-19-16(12-14)24(22,23)4-2/h6-12,15H,3-5H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide?
N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylsulfonyl-4-pyridinyl)butyl]pyridine-4-carboxamide is sourced from PubChem (CID 140582653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).