N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C18H17BrClN3O3S — CID 4117595

IUPACN-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NN=Cc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c19-14-5-3-13(4-6-14)12-21-22-18(24)17-2-1-11-23(17)27(25,26)16-9-7-15(20)8-10-16/h3-10,12,17H,1-2,11H2,(H,22,24)
InChIKeyKVISTWXBBBJLBB-UHFFFAOYSA-N
MW470.78 g/mol
LogP3.41
Rot. Bonds5

About N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 4117595) has the molecular formula C18H17BrClN3O3S and a molecular weight of 470.78 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID4117595
Molecular FormulaC18H17BrClN3O3S
Molecular Weight470.78 g/mol
Exact Mass468.99
IUPAC NameN-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NN=Cc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c19-14-5-3-13(4-6-14)12-21-22-18(24)17-2-1-11-23(17)27(25,26)16-9-7-15(20)8-10-16/h3-10,12,17H,1-2,11H2,(H,22,24)
InChIKeyKVISTWXBBBJLBB-UHFFFAOYSA-N
XLogP3.41
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 129437895
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
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
(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
(2S)-1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-fluorophenyl)piperidine-2-carboxamide
CID 26026607
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924085

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 4117595) is N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NN=Cc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KVISTWXBBBJLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3S/c19-14-5-3-13(4-6-14)12-21-22-18(24)17-2-1-11-23(17)27(25,26)16-9-7-15(20)8-10-16/h3-10,12,17H,1-2,11H2,(H,22,24).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 470.78 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 4117595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).