N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C20H22ClN3O4S2 — CID 91080645

IUPACN-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1
InChIInChI=1S/C20H22ClN3O4S2/c21-16-5-3-15(4-6-16)7-10-22-19(25)17-14-20(28-23-17)8-11-24(12-9-20)30(26,27)18-2-1-13-29-18/h1-6,13-14,23H,7-12H2,(H,22,25)
InChIKeyGILVSRHZEKINJP-UHFFFAOYSA-N
MW468.00 g/mol
LogP2.70
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91080645) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91080645
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1
InChIInChI=1S/C20H22ClN3O4S2/c21-16-5-3-15(4-6-16)7-10-22-19(25)17-14-20(28-23-17)8-11-24(12-9-20)30(26,27)18-2-1-13-29-18/h1-6,13-14,23H,7-12H2,(H,22,25)
InChIKeyGILVSRHZEKINJP-UHFFFAOYSA-N
XLogP2.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91080645) is N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is GILVSRHZEKINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c21-16-5-3-15(4-6-16)7-10-22-19(25)17-14-20(28-23-17)8-11-24(12-9-20)30(26,27)18-2-1-13-29-18/h1-6,13-14,23H,7-12H2,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91080645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).