3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride

C15H22ClNO3S — CID 82911681

IUPAC3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN1CCCC1
InChIInChI=1S/C15H22ClNO3S/c1-12-10-14(21(16,18)19)11-13(2)15(12)20-9-5-8-17-6-3-4-7-17/h10-11H,3-9H2,1-2H3
InChIKeyPZZXAYPAHOPIMY-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.10
Rot. Bonds6

About 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride

3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride (PubChem CID 82911681) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
PubChem CID82911681
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN1CCCC1
InChIInChI=1S/C15H22ClNO3S/c1-12-10-14(21(16,18)19)11-13(2)15(12)20-9-5-8-17-6-3-4-7-17/h10-11H,3-9H2,1-2H3
InChIKeyPZZXAYPAHOPIMY-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527396
1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]piperazine
CID 2195012
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
3,5-difluoro-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82921679
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60879861
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82916897

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride (CID 82911681) is 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCCCN1CCCC1.
What is the InChIKey of 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride?
The InChIKey is PZZXAYPAHOPIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-12-10-14(21(16,18)19)11-13(2)15(12)20-9-5-8-17-6-3-4-7-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride?
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82911681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).