4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride

C14H18ClNO4S — CID 63011176

IUPAC4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCOC1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)13-5-3-11(4-6-13)7-8-16-14(17)12-2-1-9-20-10-12/h3-6,12H,1-2,7-10H2,(H,16,17)
InChIKeyPLDJKRAIXFEALM-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride

4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride (PubChem CID 63011176) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
PubChem CID63011176
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCOC1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)13-5-3-11(4-6-13)7-8-16-14(17)12-2-1-9-20-10-12/h3-6,12H,1-2,7-10H2,(H,16,17)
InChIKeyPLDJKRAIXFEALM-UHFFFAOYSA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(oxolane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 61272579
4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
CID 62213685
(3S)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]oxane-3-carboxamide
CID 164629625
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
CID 110166540
(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
CID 124981967
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
CID 63014889
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
N-[4-(2-aminoethyl)phenyl]oxane-3-carboxamide
CID 63011148

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride (CID 63011176) is 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride is O=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCOC1.
What is the InChIKey of 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride?
The InChIKey is PLDJKRAIXFEALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-21(18,19)13-5-3-11(4-6-13)7-8-16-14(17)12-2-1-9-20-10-12/h3-6,12H,1-2,7-10H2,(H,16,17).
What are the key properties of 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride?
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 63011176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).