4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H23ClN2O3S — CID 106016293

IUPAC4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyYVBGUUFGDNLJEK-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.28
Rot. Bonds9

About 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106016293) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106016293
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyYVBGUUFGDNLJEK-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)benzenesulfonamide
CID 113370382
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
4-(aminomethyl)-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102904883
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016295
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106016293) is 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1ccc(CN)cc1Cl.
What is the InChIKey of 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is YVBGUUFGDNLJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 334.87 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106016293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).