N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide

C21H25N5O3S — CID 166097304

IUPACN-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(N4CCOCC4)nc3)C2)c1
InChIInChI=1S/C21H25N5O3S/c22-13-17-2-1-3-18(12-17)15-25-7-6-19(16-25)24-30(27,28)20-4-5-21(23-14-20)26-8-10-29-11-9-26/h1-5,12,14,19,24H,6-11,15-16H2/t19-/m0/s1
InChIKeyWCHDLFQNHYENLF-IBGZPJMESA-N
MW427.53 g/mol
LogP1.34
Rot. Bonds6

About N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide

N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 166097304) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID166097304
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(N4CCOCC4)nc3)C2)c1
InChIInChI=1S/C21H25N5O3S/c22-13-17-2-1-3-18(12-17)15-25-7-6-19(16-25)24-30(27,28)20-4-5-21(23-14-20)26-8-10-29-11-9-26/h1-5,12,14,19,24H,6-11,15-16H2/t19-/m0/s1
InChIKeyWCHDLFQNHYENLF-IBGZPJMESA-N
XLogP1.34
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide (CID 166097304) is N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide is N#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(N4CCOCC4)nc3)C2)c1.
What is the InChIKey of N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is WCHDLFQNHYENLF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O3S/c22-13-17-2-1-3-18(12-17)15-25-7-6-19(16-25)24-30(27,28)20-4-5-21(23-14-20)26-8-10-29-11-9-26/h1-5,12,14,19,24H,6-11,15-16H2/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide?
N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 427.53 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 166097304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).