N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride

C19H32Cl2F3N3O3S — CID 139937507

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCCNCCNC1CCCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H30F3N3O3S.2ClH/c20-19(21,22)28-17-8-10-18(11-9-17)29(26,27)25-13-5-4-12-23-14-15-24-16-6-2-1-3-7-16;;/h8-11,16,23-25H,1-7,12-15H2;2*1H
InChIKeyBXAYQWLRERQLNO-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.00
Rot. Bonds12

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride (PubChem CID 139937507) has the molecular formula C19H32Cl2F3N3O3S and a molecular weight of 510.45 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride
PubChem CID139937507
Molecular FormulaC19H32Cl2F3N3O3S
Molecular Weight510.45 g/mol
Exact Mass509.15
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCCNCCNC1CCCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H30F3N3O3S.2ClH/c20-19(21,22)28-17-8-10-18(11-9-17)29(26,27)25-13-5-4-12-23-14-15-24-16-6-2-1-3-7-16;;/h8-11,16,23-25H,1-7,12-15H2;2*1H
InChIKeyBXAYQWLRERQLNO-UHFFFAOYSA-N
XLogP4.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide
CID 139937566
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-fluorobenzenesulfonamide
CID 139937499
N-[4-[2-(cyclooctylamino)ethylamino]butyl]naphthalene-2-sulfonamide
CID 139937805
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
N-[2-(cycloheptylamino)ethyl]-4-(2-ethoxyethoxy)benzenesulfonamide;hydrochloride
CID 119987301
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexanamine
CID 126728159
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
1-cycloheptyl-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 163523295
N-[3-(oxolan-2-ylmethoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 24511255
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride
CID 139937526

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride (CID 139937507) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCCCNCCNC1CCCCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride?
The InChIKey is BXAYQWLRERQLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N3O3S.2ClH/c20-19(21,22)28-17-8-10-18(11-9-17)29(26,27)25-13-5-4-12-23-14-15-24-16-6-2-1-3-7-16;;/h8-11,16,23-25H,1-7,12-15H2;2*1H.
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride has a molecular weight of 510.45 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 139937507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).