3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide

C17H24Cl2N2O3S — CID 143498150

IUPAC3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide
SMILESCCN(CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C1CCC=C(C)C1
InChIInChI=1S/C17H24Cl2N2O3S/c1-3-21(14-6-4-5-12(2)9-14)8-7-20-25(23,24)16-11-13(18)10-15(19)17(16)22/h5,10-11,14,20,22H,3-4,6-9H2,1-2H3
InChIKeyHZTYYYCLVZCKPO-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.80
Rot. Bonds7

About 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide (PubChem CID 143498150) has the molecular formula C17H24Cl2N2O3S and a molecular weight of 407.36 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide
PubChem CID143498150
Molecular FormulaC17H24Cl2N2O3S
Molecular Weight407.36 g/mol
Exact Mass406.09
IUPAC Name3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide
SMILESCCN(CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C1CCC=C(C)C1
InChIInChI=1S/C17H24Cl2N2O3S/c1-3-21(14-6-4-5-12(2)9-14)8-7-20-25(23,24)16-11-13(18)10-15(19)17(16)22/h5,10-11,14,20,22H,3-4,6-9H2,1-2H3
InChIKeyHZTYYYCLVZCKPO-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide (CID 143498150) is 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide is CCN(CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C1CCC=C(C)C1.
What is the InChIKey of 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide?
The InChIKey is HZTYYYCLVZCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O3S/c1-3-21(14-6-4-5-12(2)9-14)8-7-20-25(23,24)16-11-13(18)10-15(19)17(16)22/h5,10-11,14,20,22H,3-4,6-9H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide has a molecular weight of 407.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 143498150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).