N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C15H22N2O3S — CID 17226649

IUPACN-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-2-3-9-16-21(19,20)14-8-6-7-13(12-14)15(18)17-10-4-5-11-17/h6-8,12,16H,2-5,9-11H2,1H3
InChIKeyIMVBXQUCFZNQDV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.00
Rot. Bonds6

About N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 17226649) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID17226649
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-2-3-9-16-21(19,20)14-8-6-7-13(12-14)15(18)17-10-4-5-11-17/h6-8,12,16H,2-5,9-11H2,1H3
InChIKeyIMVBXQUCFZNQDV-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
3-(piperidine-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 72877749
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
CID 77097982
N-[3-(dimethylamino)propyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677143
N-butyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 39383401
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
N-[2-(dimethylamino)ethyl]-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063964

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 17226649) is N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CCCCNS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is IMVBXQUCFZNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-3-9-16-21(19,20)14-8-6-7-13(12-14)15(18)17-10-4-5-11-17/h6-8,12,16H,2-5,9-11H2,1H3.
What are the key properties of N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 17226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).