4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride

C13H17ClN2O4S — CID 2758788

IUPAC4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-20-12-6-5-10(21(14,18)19)9-11(12)15-13(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyZFEDGDYILYHKOT-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.64
Rot. Bonds4

About 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride

4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride (PubChem CID 2758788) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
PubChem CID2758788
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)N1CCCC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-20-12-6-5-10(21(14,18)19)9-11(12)15-13(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyZFEDGDYILYHKOT-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-diethoxyphenyl)pyrrolidine-1-carboxamide
CID 115581858
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
N-(4-ethoxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 118011626
3-[(4-carbamoylphenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441851
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbutanamide
CID 26265845
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
ethyl 3-[[5-(diethylsulfamoyl)-2-ethoxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 42948243
2,4-dichloro-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26265842
2-(3,4-dichlorophenyl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4801115
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride (CID 2758788) is 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)N1CCCC1.
What is the InChIKey of 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride?
The InChIKey is ZFEDGDYILYHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-2-20-12-6-5-10(21(14,18)19)9-11(12)15-13(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17).
What are the key properties of 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride?
4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride has a molecular weight of 332.81 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 2758788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).