N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

C22H25ClN2O3S2 — CID 43025033

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O3S2/c1-2-13-24(17-20-8-9-21(23)29-20)22(26)19-10-14-25(15-11-19)30(27,28)16-12-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2/b16-12+
InChIKeyIBDPSMVYUDNJSE-FOWTUZBSSA-N
MW465.04 g/mol
LogP4.63
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 43025033) has the molecular formula C22H25ClN2O3S2 and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID43025033
Molecular FormulaC22H25ClN2O3S2
Molecular Weight465.04 g/mol
Exact Mass464.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O3S2/c1-2-13-24(17-20-8-9-21(23)29-20)22(26)19-10-14-25(15-11-19)30(27,28)16-12-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2/b16-12+
InChIKeyIBDPSMVYUDNJSE-FOWTUZBSSA-N
XLogP4.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (CID 43025033) is N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is IBDPSMVYUDNJSE-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H25ClN2O3S2/c1-2-13-24(17-20-8-9-21(23)29-20)22(26)19-10-14-25(15-11-19)30(27,28)16-12-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2/b16-12+.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 465.04 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 43025033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).