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

C26H31N3O4S2 — CID 11504477

IUPACN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H31N3O4S2/c1-19(2)35(32,33)28-26-18-29(24-10-5-4-6-11-24)17-25(26)21-14-12-20(13-15-21)22-8-7-9-23(16-22)27-34(3,30)31/h4-16,19,25-28H,17-18H2,1-3H3/t25-,26+/m1/s1
InChIKeyFFFIWEDFTFFMFB-FTJBHMTQSA-N
MW513.69 g/mol
LogP4.03
Rot. Bonds8

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

N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11504477) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11504477
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC NameN-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H31N3O4S2/c1-19(2)35(32,33)28-26-18-29(24-10-5-4-6-11-24)17-25(26)21-14-12-20(13-15-21)22-8-7-9-23(16-22)27-34(3,30)31/h4-16,19,25-28H,17-18H2,1-3H3/t25-,26+/m1/s1
InChIKeyFFFIWEDFTFFMFB-FTJBHMTQSA-N
XLogP4.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11504477) is N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is FFFIWEDFTFFMFB-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-19(2)35(32,33)28-26-18-29(24-10-5-4-6-11-24)17-25(26)21-14-12-20(13-15-21)22-8-7-9-23(16-22)27-34(3,30)31/h4-16,19,25-28H,17-18H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 513.69 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11504477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).