(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide

C14H20ClN3O3S — CID 56723157

IUPAC(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C14H20ClN3O3S/c1-8-5-13(9(2)4-11(8)15)22(20,21)18-7-10(16)6-12(18)14(19)17-3/h4-5,10,12H,6-7,16H2,1-3H3,(H,17,19)/t10-,12-/m0/s1
InChIKeyFFZWIAYFVPFKGI-JQWIXIFHSA-N
MW345.85 g/mol
LogP0.79
Rot. Bonds3

About (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 56723157) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
PubChem CID56723157
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C14H20ClN3O3S/c1-8-5-13(9(2)4-11(8)15)22(20,21)18-7-10(16)6-12(18)14(19)17-3/h4-5,10,12H,6-7,16H2,1-3H3,(H,17,19)/t10-,12-/m0/s1
InChIKeyFFZWIAYFVPFKGI-JQWIXIFHSA-N
XLogP0.79
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-3,3-dimethylpiperidin-4-yl]acetamide
CID 57401664
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 17751347
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394686
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394687
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394688
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57399382
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57399886
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
CID 71456570
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)azocan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57394689
(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
CID 71460267
Methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
CID 2930409
4-[1-(4-Chloro-2,5-dimethylbenzenesulfonyl)pyrrolidine-2-carbonyl]morpholine
CID 4425175

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide (CID 56723157) is (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FFZWIAYFVPFKGI-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-8-5-13(9(2)4-11(8)15)22(20,21)18-7-10(16)6-12(18)14(19)17-3/h4-5,10,12H,6-7,16H2,1-3H3,(H,17,19)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56723157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).