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

C25H32ClN5O4S — CID 155542691

IUPAC(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN5O4S/c1-29-13-15-30(16-14-29)12-2-11-28-25(33)22-17-23(32)31(24(22)18-3-5-19(26)6-4-18)20-7-9-21(10-8-20)36(27,34)35/h3-10,22,24H,2,11-17H2,1H3,(H,28,33)(H2,27,34,35)/t22-,24+/m0/s1
InChIKeyNGZOQZVYWJILDN-LADGPHEKSA-N
MW534.08 g/mol
LogP1.84
Rot. Bonds8

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

(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (PubChem CID 155542691) has the molecular formula C25H32ClN5O4S and a molecular weight of 534.08 g/mol. Its IUPAC name is (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
PubChem CID155542691
Molecular FormulaC25H32ClN5O4S
Molecular Weight534.08 g/mol
Exact Mass533.19
IUPAC Name(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN5O4S/c1-29-13-15-30(16-14-29)12-2-11-28-25(33)22-17-23(32)31(24(22)18-3-5-19(26)6-4-18)20-7-9-21(10-8-20)36(27,34)35/h3-10,22,24H,2,11-17H2,1H3,(H,28,33)(H2,27,34,35)/t22-,24+/m0/s1
InChIKeyNGZOQZVYWJILDN-LADGPHEKSA-N
XLogP1.84
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155566378
(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
(S)-2-(4-Chloro-benzyl)-1-{4-[2-(2-cyclopropyl-1-methanesulfonyl-ethyl)-phenyl]-piperazin-1-yl}-4-piperazin-1-yl-butane-1,4-dione
CID 44349226
2-[(4-chlorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2698808
1-(4-chlorophenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2980894

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (CID 155542691) is (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is CN1CCN(CCCNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is NGZOQZVYWJILDN-LADGPHEKSA-N. The full InChI is InChI=1S/C25H32ClN5O4S/c1-29-13-15-30(16-14-29)12-2-11-28-25(33)22-17-23(32)31(24(22)18-3-5-19(26)6-4-18)20-7-9-21(10-8-20)36(27,34)35/h3-10,22,24H,2,11-17H2,1H3,(H,28,33)(H2,27,34,35)/t22-,24+/m0/s1.
What are the key properties of (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 534.08 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155542691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).