8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H27ClN4O4S2 — CID 91398641

IUPAC8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCN(CCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)c1ccccc1
InChIInChI=1S/C22H27ClN4O4S2/c1-26(17-6-3-2-4-7-17)13-5-12-24-21(28)18-16-22(31-25-18)10-14-27(15-11-22)33(29,30)20-9-8-19(23)32-20/h2-4,6-9,16,25H,5,10-15H2,1H3,(H,24,28)
InChIKeyXBJKFYBTRCGTHS-UHFFFAOYSA-N
MW511.07 g/mol
LogP2.99
Rot. Bonds8

About 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91398641) has the molecular formula C22H27ClN4O4S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91398641
Molecular FormulaC22H27ClN4O4S2
Molecular Weight511.07 g/mol
Exact Mass510.12
IUPAC Name8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCN(CCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)c1ccccc1
InChIInChI=1S/C22H27ClN4O4S2/c1-26(17-6-3-2-4-7-17)13-5-12-24-21(28)18-16-22(31-25-18)10-14-27(15-11-22)33(29,30)20-9-8-19(23)32-20/h2-4,6-9,16,25H,5,10-15H2,1H3,(H,24,28)
InChIKeyXBJKFYBTRCGTHS-UHFFFAOYSA-N
XLogP2.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91398641) is 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CN(CCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)c1ccccc1.
What is the InChIKey of 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is XBJKFYBTRCGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S2/c1-26(17-6-3-2-4-7-17)13-5-12-24-21(28)18-16-22(31-25-18)10-14-27(15-11-22)33(29,30)20-9-8-19(23)32-20/h2-4,6-9,16,25H,5,10-15H2,1H3,(H,24,28).
What are the key properties of 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(N-methylanilino)propyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91398641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).