3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide

C13H18ClN3O2S — CID 61139914

IUPAC3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-4-17(8-9(2)7-15)20(18,19)11-5-12(14)10(3)13(16)6-11/h5-6,9H,4,8,16H2,1-3H3
InChIKeyAVEYWJWHAYJDFV-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.40
Rot. Bonds5

About 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide

3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 61139914) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID61139914
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-4-17(8-9(2)7-15)20(18,19)11-5-12(14)10(3)13(16)6-11/h5-6,9H,4,8,16H2,1-3H3
InChIKeyAVEYWJWHAYJDFV-UHFFFAOYSA-N
XLogP2.40
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
3-amino-N-butan-2-yl-5-chloro-N-ethyl-4-methylbenzenesulfonamide
CID 43274192
3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112529
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 61138969
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide (CID 61139914) is 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is AVEYWJWHAYJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-4-17(8-9(2)7-15)20(18,19)11-5-12(14)10(3)13(16)6-11/h5-6,9H,4,8,16H2,1-3H3.
What are the key properties of 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 61139914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).