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

C25H31N3O5S — CID 89237992

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-4-23(29)27-25(2)14-17-28(18-15-25)34(31,32)22-11-7-20(8-12-22)24(30)26-16-13-19-5-9-21(33-3)10-6-19/h4-12H,1,13-18H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyKLCPJBIEHDIQLD-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.51
Rot. Bonds9

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

N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89237992) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89237992
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-4-23(29)27-25(2)14-17-28(18-15-25)34(31,32)22-11-7-20(8-12-22)24(30)26-16-13-19-5-9-21(33-3)10-6-19/h4-12H,1,13-18H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyKLCPJBIEHDIQLD-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
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
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-[2-(4-ethylsulfonylphenyl)ethyl]-4-methoxybenzamide
CID 110790705
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89237992) is N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is KLCPJBIEHDIQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-23(29)27-25(2)14-17-28(18-15-25)34(31,32)22-11-7-20(8-12-22)24(30)26-16-13-19-5-9-21(33-3)10-6-19/h4-12H,1,13-18H2,2-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 485.61 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).