N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C28H37N3O4S — CID 89238738

IUPACN-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)CC1C
InChIInChI=1S/C28H37N3O4S/c1-6-26(32)30-25-16-18-31(19-20(25)2)36(34,35)24-13-9-22(10-14-24)27(33)29-17-15-21-7-11-23(12-8-21)28(3,4)5/h6-14,20,25H,1,15-19H2,2-5H3,(H,29,33)(H,30,32)
InChIKeyMZMRASWSRLLOBI-UHFFFAOYSA-N
MW511.69 g/mol
LogP3.66
Rot. Bonds8

About N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89238738) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89238738
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)CC1C
InChIInChI=1S/C28H37N3O4S/c1-6-26(32)30-25-16-18-31(19-20(25)2)36(34,35)24-13-9-22(10-14-24)27(33)29-17-15-21-7-11-23(12-8-21)28(3,4)5/h6-14,20,25H,1,15-19H2,2-5H3,(H,29,33)(H,30,32)
InChIKeyMZMRASWSRLLOBI-UHFFFAOYSA-N
XLogP3.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 89237031
5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
CID 89238955
N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 89237915
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238737
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89237797
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidin-4-yl]prop-2-enamide
CID 89238392

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89238738) is N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)CC1C.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is MZMRASWSRLLOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-6-26(32)30-25-16-18-31(19-20(25)2)36(34,35)24-13-9-22(10-14-24)27(33)29-17-15-21-7-11-23(12-8-21)28(3,4)5/h6-14,20,25H,1,15-19H2,2-5H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 511.69 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89238738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).