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

C20H25FN2O2S — CID 11610515

IUPACN-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H25FN2O2S/c1-14(2)26(24,25)22-20-13-23(3)12-18(20)16-10-8-15(9-11-16)17-6-4-5-7-19(17)21/h4-11,14,18,20,22H,12-13H2,1-3H3/t18-,20+/m1/s1
InChIKeySCDQHFURTSHURW-QUCCMNQESA-N
MW376.50 g/mol
LogP3.22
Rot. Bonds5

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

N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11610515) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11610515
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameN-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H25FN2O2S/c1-14(2)26(24,25)22-20-13-23(3)12-18(20)16-10-8-15(9-11-16)17-6-4-5-7-19(17)21/h4-11,14,18,20,22H,12-13H2,1-3H3/t18-,20+/m1/s1
InChIKeySCDQHFURTSHURW-QUCCMNQESA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

LY 392098
CID 9927707
4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonic Acid Ethylamide
CID 23649185
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
N-cyclobutyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24885661
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propylbenzenesulfonamide
CID 24885663
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 24885664
N-(cyclopropylmethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886138
3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 44254050
N-ethyl-3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 44254134
Gyramide B
CID 52938474
5-fluoro-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25037407
Ethanesulfonic acid biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-amide
CID 44578267

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11610515) is N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is SCDQHFURTSHURW-QUCCMNQESA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-14(2)26(24,25)22-20-13-23(3)12-18(20)16-10-8-15(9-11-16)17-6-4-5-7-19(17)21/h4-11,14,18,20,22H,12-13H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-(2-fluorophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).