N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide

C28H31N3O4S — CID 89236251

IUPACN-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)CCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-3-26(32)30-28(2)17-19-31(20-18-28)36(34,35)24-14-12-23(13-15-24)29-27(33)16-11-22-9-6-8-21-7-4-5-10-25(21)22/h3-10,12-15H,1,11,16-20H2,2H3,(H,29,33)(H,30,32)
InChIKeyGIUYOJSXAQDUIT-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.26
Rot. Bonds8

About N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide

N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide (PubChem CID 89236251) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide
PubChem CID89236251
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)CCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-3-26(32)30-28(2)17-19-31(20-18-28)36(34,35)24-14-12-23(13-15-24)29-27(33)16-11-22-9-6-8-21-7-4-5-10-25(21)22/h3-10,12-15H,1,11,16-20H2,2H3,(H,29,33)(H,30,32)
InChIKeyGIUYOJSXAQDUIT-UHFFFAOYSA-N
XLogP4.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.26
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

benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89238001
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237992
3-(2-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 9428151
N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89237476
2-(naphthalen-1-ylamino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9082352
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-naphthalen-1-ylpropanamide
CID 71809665

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide (CID 89236251) is N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)CCc3cccc4ccccc34)cc2)CC1.
What is the InChIKey of N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide?
The InChIKey is GIUYOJSXAQDUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-3-26(32)30-28(2)17-19-31(20-18-28)36(34,35)24-14-12-23(13-15-24)29-27(33)16-11-22-9-6-8-21-7-4-5-10-25(21)22/h3-10,12-15H,1,11,16-20H2,2H3,(H,29,33)(H,30,32).
What are the key properties of N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide?
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide has a molecular weight of 505.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 89236251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).