N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

C28H33F3N4O5S — CID 71245418

IUPACN-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](NCCC2CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O3S.C2HF3O2/c1-30-16-26(28-18-30)34(31,32)29-15-21-9-10-25-23(14-21)22(13-20-5-3-2-4-6-20)24(17-33-25)27-12-11-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,14,16,18-19,22,24,27,29H,7-8,11-13,15,17H2,1H3;(H,6,7)/t22-,24+;/m1./s1
InChIKeyRZDVIUZOXUUSGW-UTSIGBCTSA-N
MW594.66 g/mol
LogP4.01
Rot. Bonds10

About N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71245418) has the molecular formula C28H33F3N4O5S and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71245418
Molecular FormulaC28H33F3N4O5S
Molecular Weight594.66 g/mol
Exact Mass594.21
IUPAC NameN-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](NCCC2CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O3S.C2HF3O2/c1-30-16-26(28-18-30)34(31,32)29-15-21-9-10-25-23(14-21)22(13-20-5-3-2-4-6-20)24(17-33-25)27-12-11-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,14,16,18-19,22,24,27,29H,7-8,11-13,15,17H2,1H3;(H,6,7)/t22-,24+;/m1./s1
InChIKeyRZDVIUZOXUUSGW-UTSIGBCTSA-N
XLogP4.01
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 71245418) is N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](NCCC2CC2)CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RZDVIUZOXUUSGW-UTSIGBCTSA-N. The full InChI is InChI=1S/C26H32N4O3S.C2HF3O2/c1-30-16-26(28-18-30)34(31,32)29-15-21-9-10-25-23(14-21)22(13-20-5-3-2-4-6-20)24(17-33-25)27-12-11-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,14,16,18-19,22,24,27,29H,7-8,11-13,15,17H2,1H3;(H,6,7)/t22-,24+;/m1./s1.
What are the key properties of N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.66 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71245418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).