N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C26H33Cl2F2N5O4S — CID 70137093

About N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70137093) has the molecular formula C26H33Cl2F2N5O4S and a molecular weight of 620.55 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 70137093
• Molecular Formula: C26H33Cl2F2N5O4S
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.16
• IUPAC Name: N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
• InChI: InChI=1S/C15H23NO.C11H10Cl2F2N4O3S/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h6-10,12H,11H2,1-5H3;3-4,10,17H,1-2H3
• InChIKey: MUIDMPLQCGOURA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70137093) is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.

What is the InChIKey of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is MUIDMPLQCGOURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C11H10Cl2F2N4O3S/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h6-10,12H,11H2,1-5H3;3-4,10,17H,1-2H3.

What are the key properties of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 620.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70137093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).