N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C18H18BrN3O3S — CID 6907579

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrN3O3S/c19-16-8-6-14(7-9-16)13-20-21-18(23)15-4-3-5-17(12-15)26(24,25)22-10-1-2-11-22/h3-9,12-13H,1-2,10-11H2,(H,21,23)/b20-13+
InChIKeyYAKDTXZMYHFWGH-DEDYPNTBSA-N
MW436.33 g/mol
LogP3.00
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6907579) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6907579
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrN3O3S/c19-16-8-6-14(7-9-16)13-20-21-18(23)15-4-3-5-17(12-15)26(24,25)22-10-1-2-11-22/h3-9,12-13H,1-2,10-11H2,(H,21,23)/b20-13+
InChIKeyYAKDTXZMYHFWGH-DEDYPNTBSA-N
XLogP3.00
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.00
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

N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8972352
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6907579) is N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N/N=C/c1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YAKDTXZMYHFWGH-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c19-16-8-6-14(7-9-16)13-20-21-18(23)15-4-3-5-17(12-15)26(24,25)22-10-1-2-11-22/h3-9,12-13H,1-2,10-11H2,(H,21,23)/b20-13+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6907579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).