N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C14H22N2O4S2 — CID 645283

IUPACN-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H22N2O4S2/c1-2-3-9-15-21(17,18)13-7-6-8-14(12-13)22(19,20)16-10-4-5-11-16/h6-8,12,15H,2-5,9-11H2,1H3
InChIKeyPQCKEXVRJLHDRR-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.55
Rot. Bonds7

About N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 645283) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID645283
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC NameN-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H22N2O4S2/c1-2-3-9-15-21(17,18)13-7-6-8-14(12-13)22(19,20)16-10-4-5-11-16/h6-8,12,15H,2-5,9-11H2,1H3
InChIKeyPQCKEXVRJLHDRR-UHFFFAOYSA-N
XLogP1.55
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 645283) is N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is PQCKEXVRJLHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-2-3-9-15-21(17,18)13-7-6-8-14(12-13)22(19,20)16-10-4-5-11-16/h6-8,12,15H,2-5,9-11H2,1H3.
What are the key properties of N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 346.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 645283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).