(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

C18H17F3N2O5S — CID 40957516

IUPAC(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1
InChIKeyZWNWIZAXLQNWDL-WFASDCNBSA-N
MW430.40 g/mol
LogP2.19
Rot. Bonds6

About (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 40957516) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
PubChem CID40957516
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1
InChIKeyZWNWIZAXLQNWDL-WFASDCNBSA-N
XLogP2.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate
CID 8829293
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439
N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 4009717
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51008155
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41255621
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55430826
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072370
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
N-[2-(difluoromethoxy)phenyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 37312010
(2R)-N-(2-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865512

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (CID 40957516) is (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is O=C(Nc1ccccc1OC(F)F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZWNWIZAXLQNWDL-WFASDCNBSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-11-5-7-13(8-6-11)29(26,27)23-10-12(24)9-15(23)17(25)22-14-3-1-2-4-16(14)28-18(20)21/h1-8,12,15,18,24H,9-10H2,(H,22,25)/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 430.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 40957516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).