N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

C21H22ClN3O3S — CID 5327110

IUPACN-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)c1cccc2cnccc12
InChIInChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(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
InChIKeyRLNNFNGBXLTQOB-RBUKOAKNSA-N
MW431.95 g/mol
LogP3.11
Rot. Bonds7

About N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (PubChem CID 5327110) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
PubChem CID5327110
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)c1cccc2cnccc12
InChIInChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(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
InChIKeyRLNNFNGBXLTQOB-RBUKOAKNSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (CID 5327110) is N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)c1cccc2cnccc12.
What is the InChIKey of N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The InChIKey is RLNNFNGBXLTQOB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(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-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]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-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 5327110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).