N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide

C17H21ClF2N2O3S — CID 154617412

IUPACN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H21ClF2N2O3S/c1-2-26(24,25)21-16-13(19)9-22(17(23)10-6-7-10)14(16)8-11-4-3-5-12(18)15(11)20/h3-5,10,13-14,16,21H,2,6-9H2,1H3/t13-,14-,16-/m0/s1
InChIKeyZXRGASGCTQNZOK-DZKIICNBSA-N
MW406.88 g/mol
LogP2.29
Rot. Bonds6

About N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617412) has the molecular formula C17H21ClF2N2O3S and a molecular weight of 406.88 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617412
Molecular FormulaC17H21ClF2N2O3S
Molecular Weight406.88 g/mol
Exact Mass406.09
IUPAC NameN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H21ClF2N2O3S/c1-2-26(24,25)21-16-13(19)9-22(17(23)10-6-7-10)14(16)8-11-4-3-5-12(18)15(11)20/h3-5,10,13-14,16,21H,2,6-9H2,1H3/t13-,14-,16-/m0/s1
InChIKeyZXRGASGCTQNZOK-DZKIICNBSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45269123
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45273404
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpropyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 71454381
N-[3-(3-Fluorophenyl)-2-(2-oxopyrrolidin-1-YL)propyl]cyclopropanesulfonamide
CID 71784613
N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-1-(3-chlorophenyl)methanesulfonamide
CID 72875663
2-(2-Chloro-6-fluorophenyl)-N-{4-[(dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}acetamide
CID 91910999
1-[(S)-2-(cyclopropylsulfonylamino)-1-[(m-fluorophenyl)methyl]ethyl]-2-pyrrolidinone
CID 97039412
CID 134808429
CID 134808429
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 52883797
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784612
1-[(5-Chloro-2-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 71918188
N-{(3R*,4S*)-1-[(2-chlorobenzyl)sulfonyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide
CID 72888477

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide (CID 154617412) is N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(Cl)c1F.
What is the InChIKey of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is ZXRGASGCTQNZOK-DZKIICNBSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3S/c1-2-26(24,25)21-16-13(19)9-22(17(23)10-6-7-10)14(16)8-11-4-3-5-12(18)15(11)20/h3-5,10,13-14,16,21H,2,6-9H2,1H3/t13-,14-,16-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 406.88 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).