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

C31H38N2O3S — CID 11678009

IUPAC(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESC[C@@H](CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H38N2O3S/c1-23(22-37(35,36)28-14-13-25-8-3-4-9-26(25)20-28)18-31(34)32-30-11-7-10-27-19-24(12-15-29(27)30)21-33-16-5-2-6-17-33/h3-4,8-9,12-15,19-20,23,30H,2,5-7,10-11,16-18,21-22H2,1H3,(H,32,34)/t23-,30+/m0/s1
InChIKeyXBAPXFLRLMPWSJ-YUDQIZAISA-N
MW518.72 g/mol
LogP5.82
Rot. Bonds8

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

(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 11678009) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID11678009
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC Name(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESC[C@@H](CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H38N2O3S/c1-23(22-37(35,36)28-14-13-25-8-3-4-9-26(25)20-28)18-31(34)32-30-11-7-10-27-19-24(12-15-29(27)30)21-33-16-5-2-6-17-33/h3-4,8-9,12-15,19-20,23,30H,2,5-7,10-11,16-18,21-22H2,1H3,(H,32,34)/t23-,30+/m0/s1
InChIKeyXBAPXFLRLMPWSJ-YUDQIZAISA-N
XLogP5.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 11678009) is (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is C[C@@H](CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is XBAPXFLRLMPWSJ-YUDQIZAISA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-23(22-37(35,36)28-14-13-25-8-3-4-9-26(25)20-28)18-31(34)32-30-11-7-10-27-19-24(12-15-29(27)30)21-33-16-5-2-6-17-33/h3-4,8-9,12-15,19-20,23,30H,2,5-7,10-11,16-18,21-22H2,1H3,(H,32,34)/t23-,30+/m0/s1.
What are the key properties of (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 518.72 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 11678009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).