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

C27H35N3O4S — CID 33021489

IUPACN-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C27H35N3O4S/c1-19(2)26(31)29-24-9-5-6-20(16-24)18-28-27(32)22-12-14-30(15-13-22)35(33,34)25-11-10-21-7-3-4-8-23(21)17-25/h5-6,9-11,16-17,19,22H,3-4,7-8,12-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZWAZISGNQQZLHY-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.88
Rot. Bonds7

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

N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 33021489) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
PubChem CID33021489
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C27H35N3O4S/c1-19(2)26(31)29-24-9-5-6-20(16-24)18-28-27(32)22-12-14-30(15-13-22)35(33,34)25-11-10-21-7-3-4-8-23(21)17-25/h5-6,9-11,16-17,19,22H,3-4,7-8,12-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZWAZISGNQQZLHY-UHFFFAOYSA-N
XLogP3.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55804539
methyl N-[4-[[[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carbonyl]amino]methyl]phenyl]carbamate
CID 55732422
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 33013667
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 38809396
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 30859107
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55669481
N-[3-(propylcarbamoyl)phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55705618
N-[2-(methylamino)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 119502196
1-(benzenesulfonyl)-N-[3-(2-methylpropanoylamino)phenyl]piperidine-4-carboxamide
CID 39131296
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 46494294
(3S)-3-N-[[3-(2-methylpropanoylamino)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 34591979
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]piperidine-4-carboxamide
CID 120653739

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide (CID 33021489) is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide is CC(C)C(=O)Nc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1.
What is the InChIKey of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is ZWAZISGNQQZLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19(2)26(31)29-24-9-5-6-20(16-24)18-28-27(32)22-12-14-30(15-13-22)35(33,34)25-11-10-21-7-3-4-8-23(21)17-25/h5-6,9-11,16-17,19,22H,3-4,7-8,12-15,18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide?
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 33021489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).