(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

C28H35ClF3N3O4S — CID 154143718

IUPAC(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
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCC(O)C4)ccc32)C(F)(F)F)c(C)cc1Cl
InChIInChI=1S/C28H35ClF3N3O4S/c1-17-12-25(18(2)11-23(17)29)40(38,39)34-26(28(30,31)32)14-27(37)33-24-7-3-5-20-13-19(8-9-22(20)24)15-35-10-4-6-21(36)16-35/h8-9,11-13,21,24,26,34,36H,3-7,10,14-16H2,1-2H3,(H,33,37)/t21?,24-,26+/m1/s1
InChIKeySSELRHLFQUHRDN-KGLYDCNGSA-N
MW602.12 g/mol
LogP4.71
Rot. Bonds8

About (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

(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 (PubChem CID 154143718) has the molecular formula C28H35ClF3N3O4S and a molecular weight of 602.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154143718
Molecular FormulaC28H35ClF3N3O4S
Molecular Weight602.12 g/mol
Exact Mass601.20
IUPAC Name(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
SMILESCc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCC(O)C4)ccc32)C(F)(F)F)c(C)cc1Cl
InChIInChI=1S/C28H35ClF3N3O4S/c1-17-12-25(18(2)11-23(17)29)40(38,39)34-26(28(30,31)32)14-27(37)33-24-7-3-5-20-13-19(8-9-22(20)24)15-35-10-4-6-21(36)16-35/h8-9,11-13,21,24,26,34,36H,3-7,10,14-16H2,1-2H3,(H,33,37)/t21?,24-,26+/m1/s1
InChIKeySSELRHLFQUHRDN-KGLYDCNGSA-N
XLogP4.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.12
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide
CID 154112594
(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
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11562639
(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
(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-[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(S(=O)(=O)N[C@@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCC(O)C4)ccc32)C(F)(F)F)c(C)cc1Cl.
What is the InChIKey of (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?
The InChIKey is SSELRHLFQUHRDN-KGLYDCNGSA-N. The full InChI is InChI=1S/C28H35ClF3N3O4S/c1-17-12-25(18(2)11-23(17)29)40(38,39)34-26(28(30,31)32)14-27(37)33-24-7-3-5-20-13-19(8-9-22(20)24)15-35-10-4-6-21(36)16-35/h8-9,11-13,21,24,26,34,36H,3-7,10,14-16H2,1-2H3,(H,33,37)/t21?,24-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.12 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154143718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).