N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide

C25H29N3O6S — CID 89238310

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3)CC21
InChIInChI=1S/C25H29N3O6S/c1-4-23(29)27-24-19-14-28(15-20(19)24)35(31,32)18-8-6-17(7-9-18)25(30)26-12-11-16-5-10-21(33-2)22(13-16)34-3/h4-10,13,19-20,24H,1,11-12,14-15H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyQCVGXXOCGMPWRK-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.60
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide (PubChem CID 89238310) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
PubChem CID89238310
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3)CC21
InChIInChI=1S/C25H29N3O6S/c1-4-23(29)27-24-19-14-28(15-20(19)24)35(31,32)18-8-6-17(7-9-18)25(30)26-12-11-16-5-10-21(33-2)22(13-16)34-3/h4-10,13,19-20,24H,1,11-12,14-15H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyQCVGXXOCGMPWRK-UHFFFAOYSA-N
XLogP1.60
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.60
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-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
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-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237855
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
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-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3434532
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide (CID 89238310) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3)CC21.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide?
The InChIKey is QCVGXXOCGMPWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-4-23(29)27-24-19-14-28(15-20(19)24)35(31,32)18-8-6-17(7-9-18)25(30)26-12-11-16-5-10-21(33-2)22(13-16)34-3/h4-10,13,19-20,24H,1,11-12,14-15H2,2-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide has a molecular weight of 499.59 g/mol, XLogP of 1.60, 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-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).