6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide

C24H31ClN2O4S — CID 69229200

IUPAC6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide
SMILESCC1(C)CCc2cc(C(=O)CCCCNCCc3cccc(Cl)c3)cc(S(N)(=O)=O)c2O1
InChIInChI=1S/C24H31ClN2O4S/c1-24(2)11-9-18-15-19(16-22(23(18)31-24)32(26,29)30)21(28)8-3-4-12-27-13-10-17-6-5-7-20(25)14-17/h5-7,14-16,27H,3-4,8-13H2,1-2H3,(H2,26,29,30)
InChIKeyWPRVOIYHZCACTA-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.28
Rot. Bonds10

About 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide

6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide (PubChem CID 69229200) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide.

Molecular Properties

Compound Name6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide
PubChem CID69229200
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide
SMILESCC1(C)CCc2cc(C(=O)CCCCNCCc3cccc(Cl)c3)cc(S(N)(=O)=O)c2O1
InChIInChI=1S/C24H31ClN2O4S/c1-24(2)11-9-18-15-19(16-22(23(18)31-24)32(26,29)30)21(28)8-3-4-12-27-13-10-17-6-5-7-20(25)14-17/h5-7,14-16,27H,3-4,8-13H2,1-2H3,(H2,26,29,30)
InChIKeyWPRVOIYHZCACTA-UHFFFAOYSA-N
XLogP4.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfonamide;hydrochloride
CID 69416851
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3-[2-(3-chlorophenyl)ethylamino]-N-pentylpropanamide
CID 109032115
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CID 27838781
3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109033256
methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 59991850
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
2-(3-chlorophenyl)ethylurea
CID 127513466
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide?
The IUPAC name of 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide (CID 69229200) is 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide.
What is the SMILES notation for 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide?
The canonical SMILES for 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide is CC1(C)CCc2cc(C(=O)CCCCNCCc3cccc(Cl)c3)cc(S(N)(=O)=O)c2O1.
What is the InChIKey of 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide?
The InChIKey is WPRVOIYHZCACTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-24(2)11-9-18-15-19(16-22(23(18)31-24)32(26,29)30)21(28)8-3-4-12-27-13-10-17-6-5-7-20(25)14-17/h5-7,14-16,27H,3-4,8-13H2,1-2H3,(H2,26,29,30).
What are the key properties of 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide?
6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide has a molecular weight of 479.04 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3-chlorophenyl)ethylamino]pentanoyl]-2,2-dimethyl-3,4-dihydrochromene-8-sulfonamide is sourced from PubChem (CID 69229200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).