4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide

C19H16ClNO2S — CID 22907557

IUPAC4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Cl)cc2)CC3)cc1
InChIInChI=1S/C19H16ClNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8,11-12H,9-10H2,(H2,21,22,23)
InChIKeyRTTHAQKEVMIYCJ-UHFFFAOYSA-N
MW357.86 g/mol
LogP4.25
Rot. Bonds3

About 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide

4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide (PubChem CID 22907557) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
PubChem CID22907557
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Cl)cc2)CC3)cc1
InChIInChI=1S/C19H16ClNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8,11-12H,9-10H2,(H2,21,22,23)
InChIKeyRTTHAQKEVMIYCJ-UHFFFAOYSA-N
XLogP4.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide (CID 22907557) is 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Cl)cc2)CC3)cc1.
What is the InChIKey of 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide?
The InChIKey is RTTHAQKEVMIYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8,11-12H,9-10H2,(H2,21,22,23).
What are the key properties of 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide?
4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide has a molecular weight of 357.86 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 22907557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).