N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C24H31N3O4S — CID 121251932

IUPACN-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C24H31N3O4S/c1-17-15-24(2,3)27(16-17)22-19(12-13-20(25-22)21-11-7-8-14-31-21)23(28)26-32(29,30)18-9-5-4-6-10-18/h4-6,9-10,12-13,17,21H,7-8,11,14-16H2,1-3H3,(H,26,28)/t17-,21?/m0/s1
InChIKeyFYKNJWHFPBKISD-PBVYKCSPSA-N
MW457.60 g/mol
LogP4.07
Rot. Bonds5

About N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251932) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251932
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C24H31N3O4S/c1-17-15-24(2,3)27(16-17)22-19(12-13-20(25-22)21-11-7-8-14-31-21)23(28)26-32(29,30)18-9-5-4-6-10-18/h4-6,9-10,12-13,17,21H,7-8,11,14-16H2,1-3H3,(H,26,28)/t17-,21?/m0/s1
InChIKeyFYKNJWHFPBKISD-PBVYKCSPSA-N
XLogP4.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251932) is N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.
What is the InChIKey of N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is FYKNJWHFPBKISD-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17-15-24(2,3)27(16-17)22-19(12-13-20(25-22)21-11-7-8-14-31-21)23(28)26-32(29,30)18-9-5-4-6-10-18/h4-6,9-10,12-13,17,21H,7-8,11,14-16H2,1-3H3,(H,26,28)/t17-,21?/m0/s1.
What are the key properties of N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).