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

C14H18ClNO4S — CID 62213685

IUPAC4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCCO1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17)
InChIKeyJGVSYWBUSIRMFH-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.84
Rot. Bonds5

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

4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride (PubChem CID 62213685) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
PubChem CID62213685
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCCO1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17)
InChIKeyJGVSYWBUSIRMFH-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(4-fluorophenyl)ethyl]oxane-2-carboxamide
CID 96587677
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
4-[2-(oxolane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 61272579
N-[2-(4-cyclopentylsulfanylphenyl)ethyl]oxolane-2-carboxamide
CID 110790725
N-[2-(4-methylsulfanylphenyl)ethyl]oxolane-2-carboxamide
CID 110790566
5-[2-(oxolane-2-carbonylamino)ethyl]thiophene-2-sulfonyl chloride
CID 43110787
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
2-[4-[2-(oxolane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255885
3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
CID 62212788
5-[(oxane-2-carbonylamino)methyl]thiophene-2-sulfonyl chloride
CID 55047990
(2S)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]oxolane-2-carboxamide
CID 51725560

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride (CID 62213685) is 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride is O=C(NCCc1ccc(S(=O)(=O)Cl)cc1)C1CCCCO1.
What is the InChIKey of 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride?
The InChIKey is JGVSYWBUSIRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-21(18,19)12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17).
What are the key properties of 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride?
4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 62213685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).