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

C24H27N3O6S — CID 89236665

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H27N3O6S/c1-2-23(28)26-19-4-3-13-27(15-19)34(30,31)20-8-6-18(7-9-20)24(29)25-12-11-17-5-10-21-22(14-17)33-16-32-21/h2,5-10,14,19H,1,3-4,11-13,15-16H2,(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyLCRYGLFDZAYXOP-IBGZPJMESA-N
MW485.56 g/mol
LogP1.84
Rot. Bonds8

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89236665) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89236665
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H27N3O6S/c1-2-23(28)26-19-4-3-13-27(15-19)34(30,31)20-8-6-18(7-9-20)24(29)25-12-11-17-5-10-21-22(14-17)33-16-32-21/h2,5-10,14,19H,1,3-4,11-13,15-16H2,(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyLCRYGLFDZAYXOP-IBGZPJMESA-N
XLogP1.84
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.84
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-(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-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 89236290
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236618
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238738
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89236665) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)C1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is LCRYGLFDZAYXOP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-2-23(28)26-19-4-3-13-27(15-19)34(30,31)20-8-6-18(7-9-20)24(29)25-12-11-17-5-10-21-22(14-17)33-16-32-21/h2,5-10,14,19H,1,3-4,11-13,15-16H2,(H,25,29)(H,26,28)/t19-/m0/s1.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 485.56 g/mol, XLogP of 1.84, 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-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).