N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide

C21H25N3O3S — CID 71836817

IUPACN-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
SMILESCCCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccnc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-4-15-6-8-19(9-7-15)28(26,27)24-14-17-11-18(24)12-20(17)23-21(25)16-5-3-10-22-13-16/h3,5-10,13,17-18,20H,2,4,11-12,14H2,1H3,(H,23,25)/t17-,18-,20-/m0/s1
InChIKeyZFIBZYPNZAMYSC-BJLQDIEVSA-N
MW399.52 g/mol
LogP2.62
Rot. Bonds6

About N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide

N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide (PubChem CID 71836817) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
PubChem CID71836817
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
SMILESCCCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccnc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-4-15-6-8-19(9-7-15)28(26,27)24-14-17-11-18(24)12-20(17)23-21(25)16-5-3-10-22-13-16/h3,5-10,13,17-18,20H,2,4,11-12,14H2,1H3,(H,23,25)/t17-,18-,20-/m0/s1
InChIKeyZFIBZYPNZAMYSC-BJLQDIEVSA-N
XLogP2.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide (CID 71836817) is N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide is CCCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide?
The InChIKey is ZFIBZYPNZAMYSC-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-4-15-6-8-19(9-7-15)28(26,27)24-14-17-11-18(24)12-20(17)23-21(25)16-5-3-10-22-13-16/h3,5-10,13,17-18,20H,2,4,11-12,14H2,1H3,(H,23,25)/t17-,18-,20-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide?
N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-(4-propylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71836817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).