(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C26H30Cl2F3N3O4S — CID 154164442

IUPAC(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C26H30Cl2F3N3O4S/c27-18-12-20(28)25(36)22(13-18)39(37,38)33-23(26(29,30)31)14-24(35)32-21-6-4-5-17-11-16(7-8-19(17)21)15-34-9-2-1-3-10-34/h7-8,11-13,21,23,33,36H,1-6,9-10,14-15H2,(H,32,35)/t21-,23+/m1/s1
InChIKeyHDTPVCNWYZODGH-GGAORHGYSA-N
MW608.51 g/mol
LogP5.48
Rot. Bonds8

About (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 154164442) has the molecular formula C26H30Cl2F3N3O4S and a molecular weight of 608.51 g/mol. Its IUPAC name is (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID154164442
Molecular FormulaC26H30Cl2F3N3O4S
Molecular Weight608.51 g/mol
Exact Mass607.13
IUPAC Name(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C26H30Cl2F3N3O4S/c27-18-12-20(28)25(36)22(13-18)39(37,38)33-23(26(29,30)31)14-24(35)32-21-6-4-5-17-11-16(7-8-19(17)21)15-34-9-2-1-3-10-34/h7-8,11-13,21,23,33,36H,1-6,9-10,14-15H2,(H,32,35)/t21-,23+/m1/s1
InChIKeyHDTPVCNWYZODGH-GGAORHGYSA-N
XLogP5.48
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2,3-dichlorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11556150
(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154260878
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-[(3-hydroxypiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154143718
(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11635676
(3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154138826
(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11714109
(3S)-4,4,4-trifluoro-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154292506
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
CID 11577796
(3R)-N-[(1R)-6-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4,4,4-trifluoro-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154211926
CID 87738171
CID 87738171
(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
CID 159812099
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 154164442) is (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is O=C(C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is HDTPVCNWYZODGH-GGAORHGYSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O4S/c27-18-12-20(28)25(36)22(13-18)39(37,38)33-23(26(29,30)31)14-24(35)32-21-6-4-5-17-11-16(7-8-19(17)21)15-34-9-2-1-3-10-34/h7-8,11-13,21,23,33,36H,1-6,9-10,14-15H2,(H,32,35)/t21-,23+/m1/s1.
What are the key properties of (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 608.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 154164442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).