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

C21H30ClF2N5O3S2 — CID 166633853

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

N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 166633853) has the molecular formula C21H30ClF2N5O3S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
• PubChem CID: 166633853
• Molecular Formula: C21H30ClF2N5O3S2
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
• SMILES: CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN)cc3F)s2)CC1.Cl
• InChI: InChI=1S/C21H29F2N5O3S2.ClH/c1-11(2)10-33(30,31)28-14-5-3-13(4-6-14)26-21-27-20(25)19(32-21)18(29)17-15(22)7-12(9-24)8-16(17)23;/h7-8,11,13-14,28H,3-6,9-10,24-25H2,1-2H3,(H,26,27);1H
• InChIKey: DFMUBDAESKXKJE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 140.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The IUPAC name of N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 166633853) is N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

What is the SMILES notation for N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The canonical SMILES for N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN)cc3F)s2)CC1.Cl.

What is the InChIKey of N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The InChIKey is DFMUBDAESKXKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O3S2.ClH/c1-11(2)10-33(30,31)28-14-5-3-13(4-6-14)26-21-27-20(25)19(32-21)18(29)17-15(22)7-12(9-24)8-16(17)23;/h7-8,11,13-14,28H,3-6,9-10,24-25H2,1-2H3,(H,26,27);1H.

What are the key properties of N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 538.09 g/mol, XLogP of 3.41, 9 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-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 166633853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).