N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide

C29H40ClN3O3S — CID 11444165

IUPACN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1Cl
InChIInChI=1S/C29H40ClN3O3S/c1-20-11-13-24(18-26(20)30)37(35,36)33-15-6-5-9-23(33)17-28(34)32-27-10-7-8-22-16-21(12-14-25(22)27)19-31-29(2,3)4/h11-14,16,18,23,27,31H,5-10,15,17,19H2,1-4H3,(H,32,34)/t23-,27+/m0/s1
InChIKeySBWGCQIBSAGBRU-WNCULLNHSA-N
MW546.18 g/mol
LogP5.66
Rot. Bonds7

About N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 11444165) has the molecular formula C29H40ClN3O3S and a molecular weight of 546.18 g/mol. Its IUPAC name is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
PubChem CID11444165
Molecular FormulaC29H40ClN3O3S
Molecular Weight546.18 g/mol
Exact Mass545.25
IUPAC NameN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1Cl
InChIInChI=1S/C29H40ClN3O3S/c1-20-11-13-24(18-26(20)30)37(35,36)33-15-6-5-9-23(33)17-28(34)32-27-10-7-8-22-16-21(12-14-25(22)27)19-31-29(2,3)4/h11-14,16,18,23,27,31H,5-10,15,17,19H2,1-4H3,(H,32,34)/t23-,27+/m0/s1
InChIKeySBWGCQIBSAGBRU-WNCULLNHSA-N
XLogP5.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide (CID 11444165) is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1Cl.
What is the InChIKey of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide?
The InChIKey is SBWGCQIBSAGBRU-WNCULLNHSA-N. The full InChI is InChI=1S/C29H40ClN3O3S/c1-20-11-13-24(18-26(20)30)37(35,36)33-15-6-5-9-23(33)17-28(34)32-27-10-7-8-22-16-21(12-14-25(22)27)19-31-29(2,3)4/h11-14,16,18,23,27,31H,5-10,15,17,19H2,1-4H3,(H,32,34)/t23-,27+/m0/s1.
What are the key properties of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide?
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 546.18 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11444165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).