(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

C15H20ClFN2O3S — CID 124890065

IUPAC(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC[C@H](CS(C)(=O)=O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H20ClFN2O3S/c1-10(12-3-4-14(17)13(16)7-12)18-15(20)19-6-5-11(8-19)9-23(2,21)22/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyMQDADZGFFDENIW-QWRGUYRKSA-N
MW362.85 g/mol
LogP2.62
Rot. Bonds4

About (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (PubChem CID 124890065) has the molecular formula C15H20ClFN2O3S and a molecular weight of 362.85 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
PubChem CID124890065
Molecular FormulaC15H20ClFN2O3S
Molecular Weight362.85 g/mol
Exact Mass362.09
IUPAC Name(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC[C@H](CS(C)(=O)=O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H20ClFN2O3S/c1-10(12-3-4-14(17)13(16)7-12)18-15(20)19-6-5-11(8-19)9-23(2,21)22/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyMQDADZGFFDENIW-QWRGUYRKSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
1-[1-(3-Chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51081782
N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
1-[1-(4-Chlorophenyl)propan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
CID 72130556
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
3-[2-(2-Chlorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136359
3-[3-(4-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136905
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
1-[3-(3-Chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
CID 75533947
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440955
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-N-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523648

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (CID 124890065) is (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is C[C@H](NC(=O)N1CC[C@H](CS(C)(=O)=O)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is MQDADZGFFDENIW-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S/c1-10(12-3-4-14(17)13(16)7-12)18-15(20)19-6-5-11(8-19)9-23(2,21)22/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
(3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 362.85 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).