2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride

C14H18ClNO4S — CID 65455445

IUPAC2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride
SMILESCOCC1CCN(C(=O)c2cc(C)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C14H18ClNO4S/c1-10-3-4-13(21(15,18)19)12(7-10)14(17)16-6-5-11(8-16)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyTVOATBBSXXGJOV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.03
Rot. Bonds4

About 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride

2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride (PubChem CID 65455445) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride
PubChem CID65455445
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride
SMILESCOCC1CCN(C(=O)c2cc(C)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C14H18ClNO4S/c1-10-3-4-13(21(15,18)19)12(7-10)14(17)16-6-5-11(8-16)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyTVOATBBSXXGJOV-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
CID 65454498
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64598036
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
(5-amino-2,4-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64568795
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride (CID 65455445) is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride is COCC1CCN(C(=O)c2cc(C)ccc2S(=O)(=O)Cl)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride?
The InChIKey is TVOATBBSXXGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-3-4-13(21(15,18)19)12(7-10)14(17)16-6-5-11(8-16)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride?
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65455445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).