N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide

C22H24ClN3O3S — CID 23647025

IUPACN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide
SMILESCc1cncc2cccc(S(=O)(=O)N[C@@H]3CN[C@H](COCc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C22H24ClN3O3S/c1-15-10-24-11-17-3-2-4-21(22(15)17)30(27,28)26-19-9-20(25-12-19)14-29-13-16-5-7-18(23)8-6-16/h2-8,10-11,19-20,25-26H,9,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyXMCBAQARNKQWJK-PMACEKPBSA-N
MW445.97 g/mol
LogP3.42
Rot. Bonds7

About N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide

N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide (PubChem CID 23647025) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide
PubChem CID23647025
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide
SMILESCc1cncc2cccc(S(=O)(=O)N[C@@H]3CN[C@H](COCc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C22H24ClN3O3S/c1-15-10-24-11-17-3-2-4-21(22(15)17)30(27,28)26-19-9-20(25-12-19)14-29-13-16-5-7-18(23)8-6-16/h2-8,10-11,19-20,25-26H,9,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyXMCBAQARNKQWJK-PMACEKPBSA-N
XLogP3.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide (CID 23647025) is N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide is Cc1cncc2cccc(S(=O)(=O)N[C@@H]3CN[C@H](COCc4ccc(Cl)cc4)C3)c12.
What is the InChIKey of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide?
The InChIKey is XMCBAQARNKQWJK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15-10-24-11-17-3-2-4-21(22(15)17)30(27,28)26-19-9-20(25-12-19)14-29-13-16-5-7-18(23)8-6-16/h2-8,10-11,19-20,25-26H,9,12-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide?
N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide has a molecular weight of 445.97 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 23647025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).