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

C36H40N2O3S — CID 44561786

IUPAC4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(CC(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H40N2O3S/c39-36(37-35-15-9-14-31-22-27(16-19-34(31)35)25-38-20-7-2-8-21-38)24-32(28-10-3-1-4-11-28)26-42(40,41)33-18-17-29-12-5-6-13-30(29)23-33/h1,3-6,10-13,16-19,22-23,32,35H,2,7-9,14-15,20-21,24-26H2,(H,37,39)/t32?,35-/m1/s1
InChIKeyDWJFVZZMQAIRPN-IJLUWNCYSA-N
MW580.79 g/mol
LogP6.97
Rot. Bonds9

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

4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 44561786) has the molecular formula C36H40N2O3S and a molecular weight of 580.79 g/mol. Its IUPAC name is 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID44561786
Molecular FormulaC36H40N2O3S
Molecular Weight580.79 g/mol
Exact Mass580.28
IUPAC Name4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(CC(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H40N2O3S/c39-36(37-35-15-9-14-31-22-27(16-19-34(31)35)25-38-20-7-2-8-21-38)24-32(28-10-3-1-4-11-28)26-42(40,41)33-18-17-29-12-5-6-13-30(29)23-33/h1,3-6,10-13,16-19,22-23,32,35H,2,7-9,14-15,20-21,24-26H2,(H,37,39)/t32?,35-/m1/s1
InChIKeyDWJFVZZMQAIRPN-IJLUWNCYSA-N
XLogP6.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 44561786) is 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is O=C(CC(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is DWJFVZZMQAIRPN-IJLUWNCYSA-N. The full InChI is InChI=1S/C36H40N2O3S/c39-36(37-35-15-9-14-31-22-27(16-19-34(31)35)25-38-20-7-2-8-21-38)24-32(28-10-3-1-4-11-28)26-42(40,41)33-18-17-29-12-5-6-13-30(29)23-33/h1,3-6,10-13,16-19,22-23,32,35H,2,7-9,14-15,20-21,24-26H2,(H,37,39)/t32?,35-/m1/s1.
What are the key properties of 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 580.79 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 44561786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).