5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide

C28H38N4O5S — CID 89238108

IUPAC5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)CC1(C)C
InChIInChI=1S/C28H38N4O5S/c1-6-24(33)30-26-27(2,3)18-32(19-28(26,4)5)38(35,36)22-12-9-20(10-13-22)29-25(34)23-14-11-21(37-23)17-31-15-7-8-16-31/h6,9-14,26H,1,7-8,15-19H2,2-5H3,(H,29,34)(H,30,33)
InChIKeyLMTZTFNFBLIRCY-UHFFFAOYSA-N
MW542.70 g/mol
LogP3.86
Rot. Bonds8

About 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide

5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide (PubChem CID 89238108) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
PubChem CID89238108
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)CC1(C)C
InChIInChI=1S/C28H38N4O5S/c1-6-24(33)30-26-27(2,3)18-32(19-28(26,4)5)38(35,36)22-12-9-20(10-13-22)29-25(34)23-14-11-21(37-23)17-31-15-7-8-16-31/h6,9-14,26H,1,7-8,15-19H2,2-5H3,(H,29,34)(H,30,33)
InChIKeyLMTZTFNFBLIRCY-UHFFFAOYSA-N
XLogP3.86
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89237316
N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89239056
N-[1-(4-cyclohexylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89237105
N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563
N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237255
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
N-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 35532104
N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89239316
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide?
The IUPAC name of 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide (CID 89238108) is 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide?
The canonical SMILES for 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide is C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)CC1(C)C.
What is the InChIKey of 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide?
The InChIKey is LMTZTFNFBLIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-6-24(33)30-26-27(2,3)18-32(19-28(26,4)5)38(35,36)22-12-9-20(10-13-22)29-25(34)23-14-11-21(37-23)17-31-15-7-8-16-31/h6,9-14,26H,1,7-8,15-19H2,2-5H3,(H,29,34)(H,30,33).
What are the key properties of 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide?
5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide is sourced from PubChem (CID 89238108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).