4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide

C18H19ClN2O2S — CID 113224293

IUPAC4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-2-21(14-16-7-4-3-5-8-16)24(22,23)18-11-10-15(9-6-12-20)13-17(18)19/h3-5,7-8,10-11,13H,2,12,14,20H2,1H3
InChIKeyHHKKLVDCMWUEJM-UHFFFAOYSA-N
MW362.88 g/mol
LogP2.86
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide (PubChem CID 113224293) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
PubChem CID113224293
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-2-21(14-16-7-4-3-5-8-16)24(22,23)18-11-10-15(9-6-12-20)13-17(18)19/h3-5,7-8,10-11,13H,2,12,14,20H2,1H3
InChIKeyHHKKLVDCMWUEJM-UHFFFAOYSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
CID 62907707
4-amino-N-benzyl-N-ethyl-2-methylbenzenesulfonamide
CID 43258809
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide (CID 113224293) is 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C#CCN)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide?
The InChIKey is HHKKLVDCMWUEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-2-21(14-16-7-4-3-5-8-16)24(22,23)18-11-10-15(9-6-12-20)13-17(18)19/h3-5,7-8,10-11,13H,2,12,14,20H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide has a molecular weight of 362.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide is sourced from PubChem (CID 113224293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).