N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

C27H33N3O6S — CID 89236618

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1(C)C
InChIInChI=1S/C27H33N3O6S/c1-6-24(31)29-23-16-26(2,3)30(27(23,4)5)37(33,34)20-10-8-19(9-11-20)25(32)28-14-13-18-7-12-21-22(15-18)36-17-35-21/h6-12,15,23H,1,13-14,16-17H2,2-5H3,(H,28,32)(H,29,31)
InChIKeyWOYSCEJFXUIECW-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.01
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 89236618) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID89236618
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1(C)C
InChIInChI=1S/C27H33N3O6S/c1-6-24(31)29-23-16-26(2,3)30(27(23,4)5)37(33,34)20-10-8-19(9-11-20)25(32)28-14-13-18-7-12-21-22(15-18)36-17-35-21/h6-12,15,23H,1,13-14,16-17H2,2-5H3,(H,28,32)(H,29,31)
InChIKeyWOYSCEJFXUIECW-UHFFFAOYSA-N
XLogP3.01
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.01
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-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89238920
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-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237004
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-[2-(4-chlorophenyl)ethyl]-4-[2,2,6,6-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236085
N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89237937
N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237048
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,2,6,6-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89236320
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 7927529
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-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (CID 89236618) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1(C)C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is WOYSCEJFXUIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-6-24(31)29-23-16-26(2,3)30(27(23,4)5)37(33,34)20-10-8-19(9-11-20)25(32)28-14-13-18-7-12-21-22(15-18)36-17-35-21/h6-12,15,23H,1,13-14,16-17H2,2-5H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 527.64 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).