4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide

C15H20ClNO4S — CID 97255322

IUPAC4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)N[C@H]1CCO[C@]2(CCOC2)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-8-12(16)2-3-14(11)22(18,19)17-13-4-6-21-15(9-13)5-7-20-10-15/h2-3,8,13,17H,4-7,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyXLASKFGTYFWMRL-DZGCQCFKSA-N
MW345.85 g/mol
LogP2.26
Rot. Bonds3

About 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide

4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide (PubChem CID 97255322) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide
PubChem CID97255322
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)N[C@H]1CCO[C@]2(CCOC2)C1
InChIInChI=1S/C15H20ClNO4S/c1-11-8-12(16)2-3-14(11)22(18,19)17-13-4-6-21-15(9-13)5-7-20-10-15/h2-3,8,13,17H,4-7,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyXLASKFGTYFWMRL-DZGCQCFKSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide (CID 97255322) is 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)N[C@H]1CCO[C@]2(CCOC2)C1.
What is the InChIKey of 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide?
The InChIKey is XLASKFGTYFWMRL-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11-8-12(16)2-3-14(11)22(18,19)17-13-4-6-21-15(9-13)5-7-20-10-15/h2-3,8,13,17H,4-7,9-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide?
4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide has a molecular weight of 345.85 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 97255322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).