4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide

C21H24ClNO3S — CID 142959135

IUPAC4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESCOC1=CCCC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H24ClNO3S/c1-26-20-4-2-3-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-5-7-16(8-6-14)27(23,24)25/h4-8,11,15H,2-3,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyLHJOCFGLQJSDOB-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.72
Rot. Bonds4

About 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide

4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (PubChem CID 142959135) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
PubChem CID142959135
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESCOC1=CCCC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl
InChIInChI=1S/C21H24ClNO3S/c1-26-20-4-2-3-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-5-7-16(8-6-14)27(23,24)25/h4-8,11,15H,2-3,9-10,12-13H2,1H3,(H2,23,24,25)
InChIKeyLHJOCFGLQJSDOB-UHFFFAOYSA-N
XLogP4.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 67570681
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 59981648
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933850
4-[6-[(E)-4-chlorobut-3-en-2-yl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide;(E)-2-methoxypent-2-ene
CID 143119824
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933800
6-[5-(4-methylphenyl)spiro[2.4]hept-5-en-6-yl]pyridine-3-sulfonamide
CID 18933712
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (CID 142959135) is 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is COC1=CCCC(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)C=C1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The InChIKey is LHJOCFGLQJSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-26-20-4-2-3-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-5-7-16(8-6-14)27(23,24)25/h4-8,11,15H,2-3,9-10,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide has a molecular weight of 405.95 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-methoxycyclohepta-2,4-dien-1-yl)spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is sourced from PubChem (CID 142959135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).