3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C21H27ClN2O3S — CID 71453281

IUPAC3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN2O3S/c1-16(2)20-8-3-4-9-21(20)27-13-12-24-11-10-18(15-24)23-28(25,26)19-7-5-6-17(22)14-19/h3-9,14,16,18,23H,10-13,15H2,1-2H3
InChIKeyVLUZXILOPLVBGT-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.89
Rot. Bonds8

About 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71453281) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71453281
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN2O3S/c1-16(2)20-8-3-4-9-21(20)27-13-12-24-11-10-18(15-24)23-28(25,26)19-7-5-6-17(22)14-19/h3-9,14,16,18,23H,10-13,15H2,1-2H3
InChIKeyVLUZXILOPLVBGT-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 71454999
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71449643
5-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71449629
5-chloro-N-[(3S)-1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71449645
3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71451458
5-chloro-N-[(3R)-1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71451459
5-chloro-N-[(3R)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71451460
5-chloro-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 71453252
2,5-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71453280
5-chloro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71453282
3-chloro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 71454998
4-fluoro-N-[(3R)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455002

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71453281) is 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is VLUZXILOPLVBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-16(2)20-8-3-4-9-21(20)27-13-12-24-11-10-18(15-24)23-28(25,26)19-7-5-6-17(22)14-19/h3-9,14,16,18,23H,10-13,15H2,1-2H3.
What are the key properties of 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 422.98 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71453281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).