N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N2O5S — CID 146061912

About N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061912) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061912
• Molecular Formula: C23H27F3N2O5S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3C)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N2O3S.C2HF3O2/c1-4-16(3)22-20(24)21(13-14-21)17-9-11-18(12-10-17)23-27(25,26)19-8-6-5-7-15(19)2;3-2(4,5)1(6)7/h5-12,16,23H,4,13-14H2,1-3H3,(H,22,24);(H,6,7)
• InChIKey: PMAYPCKCGHQZJR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061912) is N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3C)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PMAYPCKCGHQZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.C2HF3O2/c1-4-16(3)22-20(24)21(13-14-21)17-9-11-18(12-10-17)23-27(25,26)19-8-6-5-7-15(19)2;3-2(4,5)1(6)7/h5-12,16,23H,4,13-14H2,1-3H3,(H,22,24);(H,6,7).

What are the key properties of N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-[4-[(2-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).