[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone

C33H29NO4S — CID 135019345

IUPAC[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccc4ccccc4c3)C(C(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C33H29NO4S/c1-23-10-16-30(17-11-23)39(37,38)34-19-18-33(36,29-15-14-25-7-3-5-9-27(25)21-29)31(22-34)32(35)28-13-12-24-6-2-4-8-26(24)20-28/h2-17,20-21,31,36H,18-19,22H2,1H3/t31?,33-/m1/s1
InChIKeyMBFCYMLQOYQWLX-NFCCVXSLSA-N
MW535.67 g/mol
LogP6.08
Rot. Bonds5

About [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone

[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone (PubChem CID 135019345) has the molecular formula C33H29NO4S and a molecular weight of 535.67 g/mol. Its IUPAC name is [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone
PubChem CID135019345
Molecular FormulaC33H29NO4S
Molecular Weight535.67 g/mol
Exact Mass535.18
IUPAC Name[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccc4ccccc4c3)C(C(=O)c3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C33H29NO4S/c1-23-10-16-30(17-11-23)39(37,38)34-19-18-33(36,29-15-14-25-7-3-5-9-27(25)21-29)31(22-34)32(35)28-13-12-24-6-2-4-8-26(24)20-28/h2-17,20-21,31,36H,18-19,22H2,1H3/t31?,33-/m1/s1
InChIKeyMBFCYMLQOYQWLX-NFCCVXSLSA-N
XLogP6.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone (CID 135019345) is [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone is Cc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccc4ccccc4c3)C(C(=O)c3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone?
The InChIKey is MBFCYMLQOYQWLX-NFCCVXSLSA-N. The full InChI is InChI=1S/C33H29NO4S/c1-23-10-16-30(17-11-23)39(37,38)34-19-18-33(36,29-15-14-25-7-3-5-9-27(25)21-29)31(22-34)32(35)28-13-12-24-6-2-4-8-26(24)20-28/h2-17,20-21,31,36H,18-19,22H2,1H3/t31?,33-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone?
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone has a molecular weight of 535.67 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylpiperidin-3-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 135019345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).