N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide

C16H16ClN3O2S — CID 133288392

IUPACN-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-12-2-6-15(7-3-12)23(21,22)20-9-8-19-14-5-4-13(11-18)16(17)10-14/h2-7,10,19-20H,8-9H2,1H3
InChIKeyUTYRTRHQSMBRDG-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.91
Rot. Bonds6

About N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide

N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 133288392) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide
PubChem CID133288392
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-12-2-6-15(7-3-12)23(21,22)20-9-8-19-14-5-4-13(11-18)16(17)10-14/h2-7,10,19-20H,8-9H2,1H3
InChIKeyUTYRTRHQSMBRDG-UHFFFAOYSA-N
XLogP2.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide (CID 133288392) is N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is UTYRTRHQSMBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-12-2-6-15(7-3-12)23(21,22)20-9-8-19-14-5-4-13(11-18)16(17)10-14/h2-7,10,19-20H,8-9H2,1H3.
What are the key properties of N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide?
N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 133288392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).