N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide

C23H33N3O4S2 — CID 69445237

IUPACN-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)N1C[C@@H](NS(=O)(=O)C(C)C)[C@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C23H33N3O4S2/c1-16(2)26-14-22(23(15-26)25-32(29,30)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)24-31(5,27)28/h6-13,16-17,22-25H,14-15H2,1-5H3/t22-,23+/m0/s1
InChIKeyXTJHZPUPANMRKY-XZOQPEGZSA-N
MW479.67 g/mol
LogP3.23
Rot. Bonds8

About N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide

N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 69445237) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID69445237
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC NameN-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)N1C[C@@H](NS(=O)(=O)C(C)C)[C@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C23H33N3O4S2/c1-16(2)26-14-22(23(15-26)25-32(29,30)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)24-31(5,27)28/h6-13,16-17,22-25H,14-15H2,1-5H3/t22-,23+/m0/s1
InChIKeyXTJHZPUPANMRKY-XZOQPEGZSA-N
XLogP3.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide (CID 69445237) is N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)N1C[C@@H](NS(=O)(=O)C(C)C)[C@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1.
What is the InChIKey of N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is XTJHZPUPANMRKY-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-16(2)26-14-22(23(15-26)25-32(29,30)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)24-31(5,27)28/h6-13,16-17,22-25H,14-15H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 479.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 69445237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).