N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C21H23Cl2N3O4S2 — CID 91261027

IUPACN-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(Cc1ccc(Cl)cc1)NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1
InChIInChI=1S/C21H23Cl2N3O4S2/c1-14(12-15-2-4-16(22)5-3-15)24-20(27)17-13-21(30-25-17)8-10-26(11-9-21)32(28,29)19-7-6-18(23)31-19/h2-7,13-14,25H,8-12H2,1H3,(H,24,27)
InChIKeyKTKRVWXNOYWVCC-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.74
Rot. Bonds6

About N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91261027) has the molecular formula C21H23Cl2N3O4S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91261027
Molecular FormulaC21H23Cl2N3O4S2
Molecular Weight516.47 g/mol
Exact Mass515.05
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(Cc1ccc(Cl)cc1)NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1
InChIInChI=1S/C21H23Cl2N3O4S2/c1-14(12-15-2-4-16(22)5-3-15)24-20(27)17-13-21(30-25-17)8-10-26(11-9-21)32(28,29)19-7-6-18(23)31-19/h2-7,13-14,25H,8-12H2,1H3,(H,24,27)
InChIKeyKTKRVWXNOYWVCC-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91261027) is N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CC(Cc1ccc(Cl)cc1)NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is KTKRVWXNOYWVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S2/c1-14(12-15-2-4-16(22)5-3-15)24-20(27)17-13-21(30-25-17)8-10-26(11-9-21)32(28,29)19-7-6-18(23)31-19/h2-7,13-14,25H,8-12H2,1H3,(H,24,27).
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 516.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]-8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91261027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).