N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide

C20H31N3O3S — CID 173135990

IUPACN-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESNc1ccc(S(=O)(=O)N2CCC(CNC(=O)C3CCCCCCC3)C2)cc1
InChIInChI=1S/C20H31N3O3S/c21-18-8-10-19(11-9-18)27(25,26)23-13-12-16(15-23)14-22-20(24)17-6-4-2-1-3-5-7-17/h8-11,16-17H,1-7,12-15,21H2,(H,22,24)
InChIKeyNDSQLLCDEDLRKO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.76
Rot. Bonds5

About N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide

N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide (PubChem CID 173135990) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
PubChem CID173135990
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESNc1ccc(S(=O)(=O)N2CCC(CNC(=O)C3CCCCCCC3)C2)cc1
InChIInChI=1S/C20H31N3O3S/c21-18-8-10-19(11-9-18)27(25,26)23-13-12-16(15-23)14-22-20(24)17-6-4-2-1-3-5-7-17/h8-11,16-17H,1-7,12-15,21H2,(H,22,24)
InChIKeyNDSQLLCDEDLRKO-UHFFFAOYSA-N
XLogP2.76
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
CID 58702063
N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136491
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055
N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136715
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
CID 173136543
N-[[1-(3-chlorophenyl)sulfonylazetidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136687
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The IUPAC name of N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide (CID 173135990) is N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The canonical SMILES for N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide is Nc1ccc(S(=O)(=O)N2CCC(CNC(=O)C3CCCCCCC3)C2)cc1.
What is the InChIKey of N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The InChIKey is NDSQLLCDEDLRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c21-18-8-10-19(11-9-18)27(25,26)23-13-12-16(15-23)14-22-20(24)17-6-4-2-1-3-5-7-17/h8-11,16-17H,1-7,12-15,21H2,(H,22,24).
What are the key properties of N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide is sourced from PubChem (CID 173135990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).