N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

C18H18N2O4S — CID 168516960

IUPACN-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O4S/c1-2-3-12-19-25(23,24)16-11-7-6-10-15(16)20-17(21)13-8-4-5-9-14(13)18(20)22/h4-11,19H,2-3,12H2,1H3
InChIKeyDPWSGEMAECTUDB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.57
Rot. Bonds6

About N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 168516960) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID168516960
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O4S/c1-2-3-12-19-25(23,24)16-11-7-6-10-15(16)20-17(21)13-8-4-5-9-14(13)18(20)22/h4-11,19H,2-3,12H2,1H3
InChIKeyDPWSGEMAECTUDB-UHFFFAOYSA-N
XLogP2.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 168516960) is N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is DPWSGEMAECTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-3-12-19-25(23,24)16-11-7-6-10-15(16)20-17(21)13-8-4-5-9-14(13)18(20)22/h4-11,19H,2-3,12H2,1H3.
What are the key properties of N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 168516960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).