4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide

C13H16Cl2N2O3S — CID 60844319

IUPAC4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-7-3-6-17-21(18,19)13-11(14)8-10(4-2-5-16)9-12(13)15/h8-9,17H,3,5-7,16H2,1H3
InChIKeyMTNXWZIOEZHMFE-UHFFFAOYSA-N
MW351.26 g/mol
LogP1.62
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 60844319) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID60844319
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-7-3-6-17-21(18,19)13-11(14)8-10(4-2-5-16)9-12(13)15/h8-9,17H,3,5-7,16H2,1H3
InChIKeyMTNXWZIOEZHMFE-UHFFFAOYSA-N
XLogP1.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide
CID 60845685
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
2,4,6-trichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039704
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
2-amino-4,6-dichloro-N-(2-methoxyethyl)benzenesulfonamide
CID 43255658
3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503739
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60844954
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide (CID 60844319) is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is MTNXWZIOEZHMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-20-7-3-6-17-21(18,19)13-11(14)8-10(4-2-5-16)9-12(13)15/h8-9,17H,3,5-7,16H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 351.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 60844319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).