N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

C27H28N2O4S — CID 145079149

IUPACN-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)C1=CCCC=C1c1ccccc1)c1cccc2occc12
InChIInChI=1S/C27H28N2O4S/c30-27(24-13-8-14-25-23(24)16-18-33-25)28-19-21-11-6-7-17-29(21)34(31,32)26-15-5-4-12-22(26)20-9-2-1-3-10-20/h1-3,8-10,12-16,18,21H,4-7,11,17,19H2,(H,28,30)
InChIKeyFPMJLWRJVCCXDM-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.11
Rot. Bonds6

About N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 145079149) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID145079149
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)C1=CCCC=C1c1ccccc1)c1cccc2occc12
InChIInChI=1S/C27H28N2O4S/c30-27(24-13-8-14-25-23(24)16-18-33-25)28-19-21-11-6-7-17-29(21)34(31,32)26-15-5-4-12-22(26)20-9-2-1-3-10-20/h1-3,8-10,12-16,18,21H,4-7,11,17,19H2,(H,28,30)
InChIKeyFPMJLWRJVCCXDM-UHFFFAOYSA-N
XLogP5.11
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018181
N-[[1-[2-(3-fluorophenyl)benzoyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018299
N-[2-(cyclohexanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68725879
N-(azetidin-2-ylmethyl)-1-benzofuran-4-carboxamide;hydrochloride
CID 67018178
N-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68724609
N-[[2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]-1-benzofuran-4-carboxamide
CID 123231274
N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide
CID 25071235
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
CID 7286107
N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-cyclopentyloxamide
CID 18574773

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide (CID 145079149) is N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is O=C(NCC1CCCCN1S(=O)(=O)C1=CCCC=C1c1ccccc1)c1cccc2occc12.
What is the InChIKey of N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is FPMJLWRJVCCXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c30-27(24-13-8-14-25-23(24)16-18-33-25)28-19-21-11-6-7-17-29(21)34(31,32)26-15-5-4-12-22(26)20-9-2-1-3-10-20/h1-3,8-10,12-16,18,21H,4-7,11,17,19H2,(H,28,30).
What are the key properties of N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide?
N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 145079149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).