N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C25H31N3O6S — CID 71449440

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)CC1
InChIInChI=1S/C25H31N3O6S/c1-4-24(29)27-20-12-15-28(16-13-20)35(31,32)21-8-6-19(7-9-21)25(30)26-14-11-18-5-10-22(33-2)23(17-18)34-3/h4-10,17,20H,1,11-16H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyHDKRHKNPKSVEFV-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.13
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71449440) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71449440
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)CC1
InChIInChI=1S/C25H31N3O6S/c1-4-24(29)27-20-12-15-28(16-13-20)35(31,32)21-8-6-19(7-9-21)25(30)26-14-11-18-5-10-22(33-2)23(17-18)34-3/h4-10,17,20H,1,11-16H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyHDKRHKNPKSVEFV-UHFFFAOYSA-N
XLogP2.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.13
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89238920
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559133
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
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-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71449440) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)CC1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is HDKRHKNPKSVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-4-24(29)27-20-12-15-28(16-13-20)35(31,32)21-8-6-19(7-9-21)25(30)26-14-11-18-5-10-22(33-2)23(17-18)34-3/h4-10,17,20H,1,11-16H2,2-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 501.61 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71449440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).