N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide

C18H25N3O2S — CID 129425381

IUPACN-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide
SMILESCC(C)N1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc3cccnc23)C1
InChIInChI=1S/C18H25N3O2S/c1-13(2)21-10-14(3)17(11-21)20-24(22,23)12-16-7-4-6-15-8-5-9-19-18(15)16/h4-9,13-14,17,20H,10-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyAGXQZHDAYRVHOX-WMLDXEAASA-N
MW347.48 g/mol
LogP2.38
Rot. Bonds5

About N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide

N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide (PubChem CID 129425381) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide
PubChem CID129425381
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide
SMILESCC(C)N1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc3cccnc23)C1
InChIInChI=1S/C18H25N3O2S/c1-13(2)21-10-14(3)17(11-21)20-24(22,23)12-16-7-4-6-15-8-5-9-19-18(15)16/h4-9,13-14,17,20H,10-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyAGXQZHDAYRVHOX-WMLDXEAASA-N
XLogP2.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide?
The IUPAC name of N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide (CID 129425381) is N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide is CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc3cccnc23)C1.
What is the InChIKey of N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide?
The InChIKey is AGXQZHDAYRVHOX-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)21-10-14(3)17(11-21)20-24(22,23)12-16-7-4-6-15-8-5-9-19-18(15)16/h4-9,13-14,17,20H,10-12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide?
N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1-quinolin-8-ylmethanesulfonamide is sourced from PubChem (CID 129425381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).