5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C21H27FN2O3S — CID 25037436

IUPAC5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C21H27FN2O3S/c1-15(2)27-20-8-5-17(6-9-20)13-24-11-10-19(14-24)23-28(25,26)21-12-18(22)7-4-16(21)3/h4-9,12,15,19,23H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyPTJKAHCUUOORPC-IBGZPJMESA-N
MW406.52 g/mol
LogP3.47
Rot. Bonds7

About 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25037436) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25037436
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C21H27FN2O3S/c1-15(2)27-20-8-5-17(6-9-20)13-24-11-10-19(14-24)23-28(25,26)21-12-18(22)7-4-16(21)3/h4-9,12,15,19,23H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyPTJKAHCUUOORPC-IBGZPJMESA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 118521530
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
N1-((3-((4-fluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(4-methoxybenzyl)oxalamide
CID 18561382
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-piperidinyl]methyl]-4-methoxybenzenesulfonamide
CID 24791842
(R)-5-Fluoro-N-(1-(4-isopropoxybenzyl)pyrrolidin-3-yl)-2-methylbenzenesulfonamide
CID 25045015
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide;hydrochloride
CID 16246183
4-{2-[(4-Ethoxybenzyl)amino]ethyl}benzenesulfonamide hydrochloride
CID 2970120
N1-(4-methoxybenzyl)-N2-((1-(phenylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829833
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
N-(2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl)-4-methylbenzenesulfonamide
CID 18578233
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 25162564
2-(4-Fluoro-benzenesulfonylamino)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 649746

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 25037436) is 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N[C@H]1CCN(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is PTJKAHCUUOORPC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-15(2)27-20-8-5-17(6-9-20)13-24-11-10-19(14-24)23-28(25,26)21-12-18(22)7-4-16(21)3/h4-9,12,15,19,23H,10-11,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).