3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline

C13H20ClNO3S — CID 81182642

IUPAC3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
SMILESCC(C)CCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-10(2)5-6-18-7-8-19(16,17)13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyUBVIYYAPHKEPCM-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.76
Rot. Bonds7

About 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline

3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline (PubChem CID 81182642) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
PubChem CID81182642
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
SMILESCC(C)CCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-10(2)5-6-18-7-8-19(16,17)13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyUBVIYYAPHKEPCM-UHFFFAOYSA-N
XLogP2.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline?
The IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline (CID 81182642) is 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline?
The canonical SMILES for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline is CC(C)CCOCCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline?
The InChIKey is UBVIYYAPHKEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-10(2)5-6-18-7-8-19(16,17)13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline?
3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline has a molecular weight of 305.83 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81182642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).