3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide

C13H19ClN2O3S — CID 106392768

IUPAC3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h3,8-9,16H,1,4-7,15H2,2H3
InChIKeyPOWOYTLQTLVYAX-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.10
Rot. Bonds8

About 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide

3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide (PubChem CID 106392768) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
PubChem CID106392768
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h3,8-9,16H,1,4-7,15H2,2H3
InChIKeyPOWOYTLQTLVYAX-UHFFFAOYSA-N
XLogP2.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
N-(2-but-3-enoxyethyl)-5,6-dichloropyridine-3-sulfonamide
CID 113339035
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
2-amino-N-(2-but-3-enoxyethyl)-6-chlorobenzenesulfonamide
CID 106392649
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
CID 106392799
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide (CID 106392768) is 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide is C=CCCOCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide?
The InChIKey is POWOYTLQTLVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h3,8-9,16H,1,4-7,15H2,2H3.
What are the key properties of 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide?
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide is sourced from PubChem (CID 106392768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).