4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid

C19H18ClN3O5S — CID 129437895

IUPAC4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O5S/c20-15-7-9-16(10-8-15)29(27,28)23-11-1-2-17(23)18(24)22-21-12-13-3-5-14(6-4-13)19(25)26/h3-10,12,17H,1-2,11H2,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyCEQHJTXSEMZZGM-KRWDZBQOSA-N
MW435.89 g/mol
LogP2.34
Rot. Bonds6

About 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid

4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 129437895) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID129437895
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O5S/c20-15-7-9-16(10-8-15)29(27,28)23-11-1-2-17(23)18(24)22-21-12-13-3-5-14(6-4-13)19(25)26/h3-10,12,17H,1-2,11H2,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyCEQHJTXSEMZZGM-KRWDZBQOSA-N
XLogP2.34
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 4117595
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 20846122
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 1232879
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
(2S)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(4-propoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 40877175
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 129437895) is 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is CEQHJTXSEMZZGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-15-7-9-16(10-8-15)29(27,28)23-11-1-2-17(23)18(24)22-21-12-13-3-5-14(6-4-13)19(25)26/h3-10,12,17H,1-2,11H2,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid?
4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 435.89 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 129437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).