N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

C22H32ClF2N5O3S2 — CID 166633448

IUPACN-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCNCc1cc(F)c(C(=O)c2sc(NC3CCC(NS(=O)(=O)CC(C)C)CC3)nc2N)c(F)c1.Cl
InChIInChI=1S/C22H31F2N5O3S2.ClH/c1-12(2)11-34(31,32)29-15-6-4-14(5-7-15)27-22-28-21(25)20(33-22)19(30)18-16(23)8-13(10-26-3)9-17(18)24;/h8-9,12,14-15,26,29H,4-7,10-11,25H2,1-3H3,(H,27,28);1H
InChIKeyCKAYZNORVKIKHM-UHFFFAOYSA-N
MW552.11 g/mol
LogP3.67
Rot. Bonds10

About N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 166633448) has the molecular formula C22H32ClF2N5O3S2 and a molecular weight of 552.11 g/mol. Its IUPAC name is N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
PubChem CID166633448
Molecular FormulaC22H32ClF2N5O3S2
Molecular Weight552.11 g/mol
Exact Mass551.16
IUPAC NameN-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCNCc1cc(F)c(C(=O)c2sc(NC3CCC(NS(=O)(=O)CC(C)C)CC3)nc2N)c(F)c1.Cl
InChIInChI=1S/C22H31F2N5O3S2.ClH/c1-12(2)11-34(31,32)29-15-6-4-14(5-7-15)27-22-28-21(25)20(33-22)19(30)18-16(23)8-13(10-26-3)9-17(18)24;/h8-9,12,14-15,26,29H,4-7,10-11,25H2,1-3H3,(H,27,28);1H
InChIKeyCKAYZNORVKIKHM-UHFFFAOYSA-N
XLogP3.67
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.11
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 166633448) is N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is CNCc1cc(F)c(C(=O)c2sc(NC3CCC(NS(=O)(=O)CC(C)C)CC3)nc2N)c(F)c1.Cl.
What is the InChIKey of N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The InChIKey is CKAYZNORVKIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O3S2.ClH/c1-12(2)11-34(31,32)29-15-6-4-14(5-7-15)27-22-28-21(25)20(33-22)19(30)18-16(23)8-13(10-26-3)9-17(18)24;/h8-9,12,14-15,26,29H,4-7,10-11,25H2,1-3H3,(H,27,28);1H.
What are the key properties of N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 552.11 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 166633448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).