N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

C20H22F3N3O2S — CID 143554406

IUPACN-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(C)cc1/C(C)=N/N(C)C1=CCCC=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O2S/c1-5-13-26(29(27,28)20(21,22)23)19-12-11-15(2)14-18(19)16(3)24-25(4)17-9-7-6-8-10-17/h1,7,9-12,14H,6,8,13H2,2-4H3/b24-16+
InChIKeySCKCIWJLLWIIMF-LFVJCYFKSA-N
MW425.48 g/mol
LogP4.17
Rot. Bonds6

About N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (PubChem CID 143554406) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
PubChem CID143554406
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC NameN-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(C)cc1/C(C)=N/N(C)C1=CCCC=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O2S/c1-5-13-26(29(27,28)20(21,22)23)19-12-11-15(2)14-18(19)16(3)24-25(4)17-9-7-6-8-10-17/h1,7,9-12,14H,6,8,13H2,2-4H3/b24-16+
InChIKeySCKCIWJLLWIIMF-LFVJCYFKSA-N
XLogP4.17
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (CID 143554406) is N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is C#CCN(c1ccc(C)cc1/C(C)=N/N(C)C1=CCCC=C1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The InChIKey is SCKCIWJLLWIIMF-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-5-13-26(29(27,28)20(21,22)23)19-12-11-15(2)14-18(19)16(3)24-25(4)17-9-7-6-8-10-17/h1,7,9-12,14H,6,8,13H2,2-4H3/b24-16+.
What are the key properties of N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide has a molecular weight of 425.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-[cyclohexa-1,5-dien-1-yl(methyl)amino]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 143554406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).