(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide

C18H20N2O4S2 — CID 58307574

IUPAC(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C18H20N2O4S2/c19-18(21)20-10-13(17(25)11-20)12-26(22,23)16-8-6-15(7-9-16)24-14-4-2-1-3-5-14/h1-9,13,17,25H,10-12H2,(H2,19,21)/t13-,17+/m1/s1
InChIKeyXZZDGHNIKOXBIN-DYVFJYSZSA-N
MW392.50 g/mol
LogP2.56
Rot. Bonds5

About (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide

(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide (PubChem CID 58307574) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide
PubChem CID58307574
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C18H20N2O4S2/c19-18(21)20-10-13(17(25)11-20)12-26(22,23)16-8-6-15(7-9-16)24-14-4-2-1-3-5-14/h1-9,13,17,25H,10-12H2,(H2,19,21)/t13-,17+/m1/s1
InChIKeyXZZDGHNIKOXBIN-DYVFJYSZSA-N
XLogP2.56
TPSA89.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387606
N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 143954718
2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
CID 54495806
3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline
CID 58241478
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide
CID 88936125
4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
CID 54239050
N-[(2-methylpropan-2-yl)oxy]-4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-2-carboxamide
CID 21224233
(2R)-2-amino-2-(4-phenoxyphenyl)sulfonylpropanamide
CID 154454459
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
[(2R)-4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperazin-2-yl] carbamate
CID 22901521

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide (CID 58307574) is (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide is NC(=O)N1C[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide?
The InChIKey is XZZDGHNIKOXBIN-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c19-18(21)20-10-13(17(25)11-20)12-26(22,23)16-8-6-15(7-9-16)24-14-4-2-1-3-5-14/h1-9,13,17,25H,10-12H2,(H2,19,21)/t13-,17+/m1/s1.
What are the key properties of (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide?
(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 58307574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).