(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide

C26H30Cl2F3N3O4S — CID 154205634

IUPAC(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
SMILESCN([C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21)C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H30Cl2F3N3O4S/c1-33(39(36,37)23-14-18(27)6-8-20(23)28)24(26(29,30)31)15-25(35)32-21-9-12-38-22-13-17(5-7-19(21)22)16-34-10-3-2-4-11-34/h5-8,13-14,21,24H,2-4,9-12,15-16H2,1H3,(H,32,35)/t21-,24+/m1/s1
InChIKeyZJUXZLQXRMRURN-QPPBQGQZSA-N
MW608.51 g/mol
LogP5.56
Rot. Bonds8

About (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide

(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide (PubChem CID 154205634) has the molecular formula C26H30Cl2F3N3O4S and a molecular weight of 608.51 g/mol. Its IUPAC name is (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
PubChem CID154205634
Molecular FormulaC26H30Cl2F3N3O4S
Molecular Weight608.51 g/mol
Exact Mass607.13
IUPAC Name(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
SMILESCN([C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21)C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H30Cl2F3N3O4S/c1-33(39(36,37)23-14-18(27)6-8-20(23)28)24(26(29,30)31)15-25(35)32-21-9-12-38-22-13-17(5-7-19(21)22)16-34-10-3-2-4-11-34/h5-8,13-14,21,24H,2-4,9-12,15-16H2,1H3,(H,32,35)/t21-,24+/m1/s1
InChIKeyZJUXZLQXRMRURN-QPPBQGQZSA-N
XLogP5.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide?
The IUPAC name of (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide (CID 154205634) is (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide.
What is the SMILES notation for (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide?
The canonical SMILES for (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide is CN([C@@H](CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21)C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide?
The InChIKey is ZJUXZLQXRMRURN-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O4S/c1-33(39(36,37)23-14-18(27)6-8-20(23)28)24(26(29,30)31)15-25(35)32-21-9-12-38-22-13-17(5-7-19(21)22)16-34-10-3-2-4-11-34/h5-8,13-14,21,24H,2-4,9-12,15-16H2,1H3,(H,32,35)/t21-,24+/m1/s1.
What are the key properties of (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide?
(3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide has a molecular weight of 608.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4,4,4-trifluoro-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide is sourced from PubChem (CID 154205634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).