N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide

C27H35N3O4S — CID 38809396

IUPACN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1)C(C)=O
InChIInChI=1S/C27H35N3O4S/c1-3-29(20(2)31)19-21-7-6-10-25(17-21)28-27(32)23-13-15-30(16-14-23)35(33,34)26-12-11-22-8-4-5-9-24(22)18-26/h6-7,10-12,17-18,23H,3-5,8-9,13-16,19H2,1-2H3,(H,28,32)
InChIKeyJFCHBVNHWXWHAD-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.97
Rot. Bonds7

About N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 38809396) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
PubChem CID38809396
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1)C(C)=O
InChIInChI=1S/C27H35N3O4S/c1-3-29(20(2)31)19-21-7-6-10-25(17-21)28-27(32)23-13-15-30(16-14-23)35(33,34)26-12-11-22-8-4-5-9-24(22)18-26/h6-7,10-12,17-18,23H,3-5,8-9,13-16,19H2,1-2H3,(H,28,32)
InChIKeyJFCHBVNHWXWHAD-UHFFFAOYSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(propylcarbamoyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55705618
1-(benzenesulfonyl)-N-[3-(diethylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43073815
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 33021489
N-[4-(methylcarbamoylamino)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 46518214
N-(4-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30844732
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 30859604
N-(3-ethylphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26795871
N-benzyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpiperidine-4-carboxamide
CID 43020408
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 34332556
1-(3-acetylphenyl)sulfonyl-N-[3-(hydroxymethyl)phenyl]piperidine-4-carboxamide
CID 9299938
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)piperidine-4-carboxamide
CID 78803580
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55687537

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide (CID 38809396) is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide is CCN(Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1)C(C)=O.
What is the InChIKey of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is JFCHBVNHWXWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-3-29(20(2)31)19-21-7-6-10-25(17-21)28-27(32)23-13-15-30(16-14-23)35(33,34)26-12-11-22-8-4-5-9-24(22)18-26/h6-7,10-12,17-18,23H,3-5,8-9,13-16,19H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 38809396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).