N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride

C21H34Cl2F3N5O2S2 — CID 139937526

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)s1
InChIInChI=1S/C21H32F3N5O2S2.2ClH/c1-29-17(15-19(28-29)21(22,23)24)18-9-10-20(32-18)33(30,31)27-12-6-5-11-25-13-14-26-16-7-3-2-4-8-16;;/h9-10,15-16,25-27H,2-8,11-14H2,1H3;2*1H
InChIKeyVMTQHNGVLBLMAO-UHFFFAOYSA-N
MW580.57 g/mol
LogP4.58
Rot. Bonds12

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride (PubChem CID 139937526) has the molecular formula C21H34Cl2F3N5O2S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride
PubChem CID139937526
Molecular FormulaC21H34Cl2F3N5O2S2
Molecular Weight580.57 g/mol
Exact Mass579.15
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)s1
InChIInChI=1S/C21H32F3N5O2S2.2ClH/c1-29-17(15-19(28-29)21(22,23)24)18-9-10-20(32-18)33(30,31)27-12-6-5-11-25-13-14-26-16-7-3-2-4-8-16;;/h9-10,15-16,25-27H,2-8,11-14H2,1H3;2*1H
InChIKeyVMTQHNGVLBLMAO-UHFFFAOYSA-N
XLogP4.58
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride (CID 139937526) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride is Cl.Cl.Cn1nc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)s1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride?
The InChIKey is VMTQHNGVLBLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2S2.2ClH/c1-29-17(15-19(28-29)21(22,23)24)18-9-10-20(32-18)33(30,31)27-12-6-5-11-25-13-14-26-16-7-3-2-4-8-16;;/h9-10,15-16,25-27H,2-8,11-14H2,1H3;2*1H.
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride has a molecular weight of 580.57 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-sulfonamide;dihydrochloride is sourced from PubChem (CID 139937526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).