4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide

C14H18ClNO4S — CID 16800181

IUPAC4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c15-11-3-5-13(6-4-11)21(17,18)16-9-12-10-19-14(20-12)7-1-2-8-14/h3-6,12,16H,1-2,7-10H2
InChIKeyAFGFRPPNSBBFFV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.30
Rot. Bonds4

About 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide

4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide (PubChem CID 16800181) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide
PubChem CID16800181
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c15-11-3-5-13(6-4-11)21(17,18)16-9-12-10-19-14(20-12)7-1-2-8-14/h3-6,12,16H,1-2,7-10H2
InChIKeyAFGFRPPNSBBFFV-UHFFFAOYSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide (CID 16800181) is 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide?
The InChIKey is AFGFRPPNSBBFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-11-3-5-13(6-4-11)21(17,18)16-9-12-10-19-14(20-12)7-1-2-8-14/h3-6,12,16H,1-2,7-10H2.
What are the key properties of 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide?
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide has a molecular weight of 331.82 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 16800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).