(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

C22H27ClN4O4S — CID 155566378

IUPAC(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-26(2)13-3-12-25-22(29)19-14-20(28)27(21(19)15-4-6-16(23)7-5-15)17-8-10-18(11-9-17)32(24,30)31/h4-11,19,21H,3,12-14H2,1-2H3,(H,25,29)(H2,24,30,31)/t19-,21+/m0/s1
InChIKeyFKMBSEVMCQVMPX-PZJWPPBQSA-N
MW479.00 g/mol
LogP2.15
Rot. Bonds8

About (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (PubChem CID 155566378) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
PubChem CID155566378
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-26(2)13-3-12-25-22(29)19-14-20(28)27(21(19)15-4-6-16(23)7-5-15)17-8-10-18(11-9-17)32(24,30)31/h4-11,19,21H,3,12-14H2,1-2H3,(H,25,29)(H2,24,30,31)/t19-,21+/m0/s1
InChIKeyFKMBSEVMCQVMPX-PZJWPPBQSA-N
XLogP2.15
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155518447
(2S,3S)-2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155538083
(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155542691
2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 155552113
2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate
CID 155555084
3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 155563623
(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155564664
(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155566755
methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate
CID 155569151
2-[[4-(2-Oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-phenylpropanamide
CID 2973406
1-Acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 20853143
2-Pyrrolidinone, 1-(2-chloro-4-sulfamoylphenyl)-4-phenyl-
CID 215702

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (CID 155566378) is (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is CN(C)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is FKMBSEVMCQVMPX-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-26(2)13-3-12-25-22(29)19-14-20(28)27(21(19)15-4-6-16(23)7-5-15)17-8-10-18(11-9-17)32(24,30)31/h4-11,19,21H,3,12-14H2,1-2H3,(H,25,29)(H2,24,30,31)/t19-,21+/m0/s1.
What are the key properties of (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155566378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).