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

C21H22ClN3O3S — CID 23647023

IUPACN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(N[C@@H]1CN[C@H](COCc2ccc(Cl)cc2)C1)c1cccc2cnccc12
InChIInChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)13-28-14-19-10-18(12-24-19)25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19-/m0/s1
InChIKeyFWFZQDNRACYPBR-OALUTQOASA-N
MW431.95 g/mol
LogP3.11
Rot. Bonds7

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

N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide (PubChem CID 23647023) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide
PubChem CID23647023
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(N[C@@H]1CN[C@H](COCc2ccc(Cl)cc2)C1)c1cccc2cnccc12
InChIInChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)13-28-14-19-10-18(12-24-19)25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19-/m0/s1
InChIKeyFWFZQDNRACYPBR-OALUTQOASA-N
XLogP3.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide (CID 23647023) is N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide is O=S(=O)(N[C@@H]1CN[C@H](COCc2ccc(Cl)cc2)C1)c1cccc2cnccc12.
What is the InChIKey of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide?
The InChIKey is FWFZQDNRACYPBR-OALUTQOASA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)13-28-14-19-10-18(12-24-19)25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19-/m0/s1.
What are the key properties of N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide?
N-[(3S,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]isoquinoline-5-sulfonamide has a molecular weight of 431.95 g/mol, XLogP of 3.11, 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]isoquinoline-5-sulfonamide is sourced from PubChem (CID 23647023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).