2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C13H17ClN2O3S — CID 104918508

IUPAC2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-10(2)19-7-3-6-16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyAGANQJPTAXTDES-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.31
Rot. Bonds7

About 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide

2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 104918508) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID104918508
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-10(2)19-7-3-6-16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyAGANQJPTAXTDES-UHFFFAOYSA-N
XLogP2.31
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.31
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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Related Compounds

2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide
CID 104919448
N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704916
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 104918508) is 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide is CC(C)OCCCNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is AGANQJPTAXTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-10(2)19-7-3-6-16-20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 104918508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).