N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide

C17H16ClN3O3S — CID 133455891

IUPACN-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
SMILESCC(=O)c1ccc(C#N)cc1NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O3S/c1-12(22)16-6-5-13(11-19)9-17(16)20-7-8-21-25(23,24)15-4-2-3-14(18)10-15/h2-6,9-10,20-21H,7-8H2,1H3
InChIKeyPYLXRSGTZZJRJC-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.80
Rot. Bonds7

About N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide

N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide (PubChem CID 133455891) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
PubChem CID133455891
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
SMILESCC(=O)c1ccc(C#N)cc1NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O3S/c1-12(22)16-6-5-13(11-19)9-17(16)20-7-8-21-25(23,24)15-4-2-3-14(18)10-15/h2-6,9-10,20-21H,7-8H2,1H3
InChIKeyPYLXRSGTZZJRJC-UHFFFAOYSA-N
XLogP2.80
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.80
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

4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
3-chloro-N-[2-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
CID 133335344
4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458309
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
CID 133285995

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide (CID 133455891) is N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide is CC(=O)c1ccc(C#N)cc1NCCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide?
The InChIKey is PYLXRSGTZZJRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-12(22)16-6-5-13(11-19)9-17(16)20-7-8-21-25(23,24)15-4-2-3-14(18)10-15/h2-6,9-10,20-21H,7-8H2,1H3.
What are the key properties of N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide?
N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide has a molecular weight of 377.85 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 133455891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).