3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

C15H22ClNO3S — CID 82913219

IUPAC3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCCN1CCCC1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)14-11-13(21(16,18)19)5-6-15(14)20-10-9-17-7-3-4-8-17/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyNHXZDYBALBVZDX-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.21
Rot. Bonds6

About 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (PubChem CID 82913219) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
PubChem CID82913219
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCCN1CCCC1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)14-11-13(21(16,18)19)5-6-15(14)20-10-9-17-7-3-4-8-17/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyNHXZDYBALBVZDX-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82916897
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013
(1S)-1-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 55190771
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106451030

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (CID 82913219) is 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)ccc1OCCN1CCCC1.
What is the InChIKey of 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The InChIKey is NHXZDYBALBVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-12(2)14-11-13(21(16,18)19)5-6-15(14)20-10-9-17-7-3-4-8-17/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride has a molecular weight of 331.87 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82913219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).