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

C25H31N3O5S — CID 89236476

IUPACN-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)CC1C
InChIInChI=1S/C25H31N3O5S/c1-4-24(29)27-21-14-15-28(17-18(21)2)34(31,32)23-12-11-20(16-22(23)33-3)26-25(30)13-10-19-8-6-5-7-9-19/h4-9,11-12,16,18,21H,1,10,13-15,17H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyJIBZPNXFRGISES-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.97
Rot. Bonds9

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

N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (PubChem CID 89236476) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
PubChem CID89236476
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)CC1C
InChIInChI=1S/C25H31N3O5S/c1-4-24(29)27-21-14-15-28(17-18(21)2)34(31,32)23-12-11-20(16-22(23)33-3)26-25(30)13-10-19-8-6-5-7-9-19/h4-9,11-12,16,18,21H,1,10,13-15,17H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyJIBZPNXFRGISES-UHFFFAOYSA-N
XLogP2.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 89237597
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89238128
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89237205
3-(3-fluorophenyl)-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 86955894
5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
CID 89238955
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
3-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119327443
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2-phenylethoxy)butanamide
CID 55831593
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238738
4-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
CID 120562885
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
N-[1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidin-4-yl]prop-2-enamide
CID 89238392

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (CID 89236476) is N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2OC)CC1C.
What is the InChIKey of N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is JIBZPNXFRGISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-24(29)27-21-14-15-28(17-18(21)2)34(31,32)23-12-11-20(16-22(23)33-3)26-25(30)13-10-19-8-6-5-7-9-19/h4-9,11-12,16,18,21H,1,10,13-15,17H2,2-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 485.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 89236476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).