4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide

C27H32N4O4S — CID 90993185

IUPAC4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCCCC2CCN(C(N)=O)CC2)c2ccccc12
InChIInChI=1S/C27H32N4O4S/c1-19-7-2-3-9-21(19)26(32)30-24-12-13-25(23-11-5-4-10-22(23)24)36(34,35)29-16-6-8-20-14-17-31(18-15-20)27(28)33/h2-5,7,9-13,20,29H,6,8,14-18H2,1H3,(H2,28,33)(H,30,32)
InChIKeyQMMZIKQEXZNVIZ-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.25
Rot. Bonds8

About 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide

4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide (PubChem CID 90993185) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide
PubChem CID90993185
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCCCC2CCN(C(N)=O)CC2)c2ccccc12
InChIInChI=1S/C27H32N4O4S/c1-19-7-2-3-9-21(19)26(32)30-24-12-13-25(23-11-5-4-10-22(23)24)36(34,35)29-16-6-8-20-14-17-31(18-15-20)27(28)33/h2-5,7,9-13,20,29H,6,8,14-18H2,1H3,(H2,28,33)(H,30,32)
InChIKeyQMMZIKQEXZNVIZ-UHFFFAOYSA-N
XLogP4.25
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
N-[4-[[1-(2-amino-2-cyclohexylacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66998594
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
2-methyl-N-[4-[[1-(pyrrolidine-1-carboximidoyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 59656510
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687
N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
CID 159257922
2-methyl-N-[4-[1-(4-methylpiperidin-1-yl)propan-2-ylsulfamoyl]naphthalen-1-yl]benzamide
CID 167339772

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide (CID 90993185) is 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCCCC2CCN(C(N)=O)CC2)c2ccccc12.
What is the InChIKey of 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide?
The InChIKey is QMMZIKQEXZNVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-19-7-2-3-9-21(19)26(32)30-24-12-13-25(23-11-5-4-10-22(23)24)36(34,35)29-16-6-8-20-14-17-31(18-15-20)27(28)33/h2-5,7,9-13,20,29H,6,8,14-18H2,1H3,(H2,28,33)(H,30,32).
What are the key properties of 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide?
4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 90993185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).