(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C32H40N2O4S — CID 11570254

IUPAC(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC(C)(CS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)C(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C32H40N2O4S/c1-32(2,22-39(37,38)27-15-14-24-9-4-5-10-25(24)20-27)30(35)31(36)33-29-12-8-11-26-19-23(13-16-28(26)29)21-34-17-6-3-7-18-34/h4-5,9-10,13-16,19-20,29-30,35H,3,6-8,11-12,17-18,21-22H2,1-2H3,(H,33,36)/t29-,30+/m1/s1
InChIKeyFNILSGVIJILRFQ-IHLOFXLRSA-N
MW548.75 g/mol
LogP5.18
Rot. Bonds8

About (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 11570254) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID11570254
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC Name(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCC(C)(CS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)C(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C32H40N2O4S/c1-32(2,22-39(37,38)27-15-14-24-9-4-5-10-25(24)20-27)30(35)31(36)33-29-12-8-11-26-19-23(13-16-28(26)29)21-34-17-6-3-7-18-34/h4-5,9-10,13-16,19-20,29-30,35H,3,6-8,11-12,17-18,21-22H2,1-2H3,(H,33,36)/t29-,30+/m1/s1
InChIKeyFNILSGVIJILRFQ-IHLOFXLRSA-N
XLogP5.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11678009
methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate
CID 11541377
3-hydroxy-3-(1-naphthalen-2-ylsulfonylcyclopropyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 58646001
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171
(3S)-3-hydroxy-N-[(1R)-6-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
CID 11641035
(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
CID 11720379
(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)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
(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-[(2,3-dichlorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11556150
(2R,3R)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 143214864
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 11570254) is (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CC(C)(CS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)C(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is FNILSGVIJILRFQ-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-32(2,22-39(37,38)27-15-14-24-9-4-5-10-25(24)20-27)30(35)31(36)33-29-12-8-11-26-19-23(13-16-28(26)29)21-34-17-6-3-7-18-34/h4-5,9-10,13-16,19-20,29-30,35H,3,6-8,11-12,17-18,21-22H2,1-2H3,(H,33,36)/t29-,30+/m1/s1.
What are the key properties of (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 548.75 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3,3-dimethyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 11570254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).