N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide

C31H36N4O4S — CID 10231323

IUPACN-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
SMILESCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](C/C=C\c1ccc(C)cn1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C31H36N4O4S/c1-22-17-19-35(20-18-22)31(37)28(13-7-11-26-16-15-23(2)21-32-26)34-40(38,39)29-14-8-12-27(30(29)33-24(3)36)25-9-5-4-6-10-25/h4-12,14-16,21-22,28,34H,13,17-20H2,1-3H3,(H,33,36)/b11-7-/t28-/m0/s1
InChIKeyDUQAGSBLOXIODA-VTFYKXNWSA-N
MW560.72 g/mol
LogP5.02
Rot. Bonds9

About N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide

N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide (PubChem CID 10231323) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
PubChem CID10231323
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
SMILESCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](C/C=C\c1ccc(C)cn1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C31H36N4O4S/c1-22-17-19-35(20-18-22)31(37)28(13-7-11-26-16-15-23(2)21-32-26)34-40(38,39)29-14-8-12-27(30(29)33-24(3)36)25-9-5-4-6-10-25/h4-12,14-16,21-22,28,34H,13,17-20H2,1-3H3,(H,33,36)/b11-7-/t28-/m0/s1
InChIKeyDUQAGSBLOXIODA-VTFYKXNWSA-N
XLogP5.02
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 66997380
N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-1H-indole-4-sulfonamide
CID 58504905
N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
CID 19012991
N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 44516302
N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 19012990
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-phenylbenzenesulfonamide
CID 86864071
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 54139917
(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 70051391
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55949695
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 19688491

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The IUPAC name of N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide (CID 10231323) is N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide.
What is the SMILES notation for N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The canonical SMILES for N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide is CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](C/C=C\c1ccc(C)cn1)C(=O)N1CCC(C)CC1.
What is the InChIKey of N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The InChIKey is DUQAGSBLOXIODA-VTFYKXNWSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-22-17-19-35(20-18-22)31(37)28(13-7-11-26-16-15-23(2)21-32-26)34-40(38,39)29-14-8-12-27(30(29)33-24(3)36)25-9-5-4-6-10-25/h4-12,14-16,21-22,28,34H,13,17-20H2,1-3H3,(H,33,36)/b11-7-/t28-/m0/s1.
What are the key properties of N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide has a molecular weight of 560.72 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z,2S)-1-(4-methylpiperidin-1-yl)-5-(5-methyl-2-pyridinyl)-1-oxopent-4-en-2-yl]sulfamoyl]-6-phenylphenyl]acetamide is sourced from PubChem (CID 10231323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).