N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide

C19H23ClN2O3S2 — CID 72689474

IUPACN-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide
SMILESCCN(C1CCN(C(=O)C=Cc2sc3ccccc3c2Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C19H23ClN2O3S2/c1-3-22(27(2,24)25)14-10-12-21(13-11-14)18(23)9-8-17-19(20)15-6-4-5-7-16(15)26-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAJYJGWLMDFBEHK-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.84
Rot. Bonds5

About N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide

N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide (PubChem CID 72689474) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide
PubChem CID72689474
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC NameN-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide
SMILESCCN(C1CCN(C(=O)C=Cc2sc3ccccc3c2Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C19H23ClN2O3S2/c1-3-22(27(2,24)25)14-10-12-21(13-11-14)18(23)9-8-17-19(20)15-6-4-5-7-16(15)26-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAJYJGWLMDFBEHK-UHFFFAOYSA-N
XLogP3.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide (CID 72689474) is N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide is CCN(C1CCN(C(=O)C=Cc2sc3ccccc3c2Cl)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide?
The InChIKey is AJYJGWLMDFBEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S2/c1-3-22(27(2,24)25)14-10-12-21(13-11-14)18(23)9-8-17-19(20)15-6-4-5-7-16(15)26-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide?
N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide has a molecular weight of 426.99 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 72689474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).