2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride

C12H14ClNO4S — CID 20982775

IUPAC2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Cl
InChIInChI=1S/C12H14ClNO4S/c1-18-11-5-4-9(8-10(11)12(13)15)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyDQUYFPSSTCRZEP-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.86
Rot. Bonds4

About 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride

2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride (PubChem CID 20982775) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
PubChem CID20982775
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Cl
InChIInChI=1S/C12H14ClNO4S/c1-18-11-5-4-9(8-10(11)12(13)15)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyDQUYFPSSTCRZEP-UHFFFAOYSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
N-(2,6-dichlorophenyl)-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590971
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
2-methoxy-5-(4-methylsulfonylpiperazin-1-yl)sulfonylbenzamide
CID 171134280
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The IUPAC name of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride (CID 20982775) is 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The canonical SMILES for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Cl.
What is the InChIKey of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The InChIKey is DQUYFPSSTCRZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-18-11-5-4-9(8-10(11)12(13)15)19(16,17)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride?
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride has a molecular weight of 303.77 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 20982775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).