4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide

C21H25N3O3S — CID 109059218

IUPAC4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1)N1CCCC1
InChIInChI=1S/C21H25N3O3S/c25-21(24-15-3-4-16-24)17-5-11-20(12-6-17)28(26,27)22-18-7-9-19(10-8-18)23-13-1-2-14-23/h5-12,22H,1-4,13-16H2
InChIKeyOTRKXRJUUKPPMP-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.32
Rot. Bonds5

About 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide

4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (PubChem CID 109059218) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
PubChem CID109059218
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1)N1CCCC1
InChIInChI=1S/C21H25N3O3S/c25-21(24-15-3-4-16-24)17-5-11-20(12-6-17)28(26,27)22-18-7-9-19(10-8-18)23-13-1-2-14-23/h5-12,22H,1-4,13-16H2
InChIKeyOTRKXRJUUKPPMP-UHFFFAOYSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
4-(2-oxopyrrolidin-1-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 24656653
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
N-(4-propan-2-ylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059185
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
CID 1056916
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
4-cyclohexyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 24656637
N-[4-(piperidine-1-carbonyl)phenyl]-4-propylbenzenesulfonamide
CID 22203693
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 30832859
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (CID 109059218) is 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1)N1CCCC1.
What is the InChIKey of 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The InChIKey is OTRKXRJUUKPPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(24-15-3-4-16-24)17-5-11-20(12-6-17)28(26,27)22-18-7-9-19(10-8-18)23-13-1-2-14-23/h5-12,22H,1-4,13-16H2.
What are the key properties of 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 109059218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).