N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide

C29H41N3O4S — CID 18448623

IUPACN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NC2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H41N3O4S/c1-29(2,3)30-20-21-11-16-26-22(18-21)8-7-10-27(26)31-28(33)19-23-9-5-6-17-32(23)37(34,35)25-14-12-24(36-4)13-15-25/h11-16,18,23,27,30H,5-10,17,19-20H2,1-4H3,(H,31,33)
InChIKeyIDMGNMKRKSUVSK-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.71
Rot. Bonds8

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

N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 18448623) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
PubChem CID18448623
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NC2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H41N3O4S/c1-29(2,3)30-20-21-11-16-26-22(18-21)8-7-10-27(26)31-28(33)19-23-9-5-6-17-32(23)37(34,35)25-14-12-24(36-4)13-15-25/h11-16,18,23,27,30H,5-10,17,19-20H2,1-4H3,(H,31,33)
InChIKeyIDMGNMKRKSUVSK-UHFFFAOYSA-N
XLogP4.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide (CID 18448623) is N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is COc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NC2CCCc3cc(CNC(C)(C)C)ccc32)cc1.
What is the InChIKey of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
The InChIKey is IDMGNMKRKSUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-29(2,3)30-20-21-11-16-26-22(18-21)8-7-10-27(26)31-28(33)19-23-9-5-6-17-32(23)37(34,35)25-14-12-24(36-4)13-15-25/h11-16,18,23,27,30H,5-10,17,19-20H2,1-4H3,(H,31,33).
What are the key properties of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide?
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 527.73 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 18448623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).