5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide

C22H23ClN2O3S2 — CID 71453282

IUPAC5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIInChI=1S/C22H23ClN2O3S2/c23-21-10-11-22(29-21)30(26,27)24-18-12-13-25(16-18)14-15-28-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-11,18,24H,12-16H2/t18-/m0/s1
InChIKeyZGPMTEINYPKUKN-SFHVURJKSA-N
MW463.02 g/mol
LogP4.50
Rot. Bonds8

About 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide

5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 71453282) has the molecular formula C22H23ClN2O3S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
PubChem CID71453282
Molecular FormulaC22H23ClN2O3S2
Molecular Weight463.02 g/mol
Exact Mass462.08
IUPAC Name5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIInChI=1S/C22H23ClN2O3S2/c23-21-10-11-22(29-21)30(26,27)24-18-12-13-25(16-18)14-15-28-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-11,18,24H,12-16H2/t18-/m0/s1
InChIKeyZGPMTEINYPKUKN-SFHVURJKSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide (CID 71453282) is 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide is O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is ZGPMTEINYPKUKN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN2O3S2/c23-21-10-11-22(29-21)30(26,27)24-18-12-13-25(16-18)14-15-28-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-11,18,24H,12-16H2/t18-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 463.02 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 71453282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).