3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

C12H15ClN2O3S2 — CID 103834864

IUPAC3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCSCCCO)cc1Cl
InChIInChI=1S/C12H15ClN2O3S2/c13-12-8-11(3-2-10(12)9-14)20(17,18)15-4-7-19-6-1-5-16/h2-3,8,15-16H,1,4-7H2
InChIKeyMAEDQCRTOPYZHS-UHFFFAOYSA-N
MW334.85 g/mol
LogP1.61
Rot. Bonds8

About 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 103834864) has the molecular formula C12H15ClN2O3S2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
PubChem CID103834864
Molecular FormulaC12H15ClN2O3S2
Molecular Weight334.85 g/mol
Exact Mass334.02
IUPAC Name3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCSCCCO)cc1Cl
InChIInChI=1S/C12H15ClN2O3S2/c13-12-8-11(3-2-10(12)9-14)20(17,18)15-4-7-19-6-1-5-16/h2-3,8,15-16H,1,4-7H2
InChIKeyMAEDQCRTOPYZHS-UHFFFAOYSA-N
XLogP1.61
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-chloro-N-(2-chloroprop-2-enyl)-4-cyanobenzenesulfonamide
CID 115638510
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (CID 103834864) is 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCSCCCO)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is MAEDQCRTOPYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S2/c13-12-8-11(3-2-10(12)9-14)20(17,18)15-4-7-19-6-1-5-16/h2-3,8,15-16H,1,4-7H2.
What are the key properties of 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 334.85 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103834864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).