3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride

C28H27Cl2N3O6S — CID 143690551

IUPAC3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride
SMILESCc1cc(-c2cccc(S(=O)(=O)Cl)c2)c(Cl)cc1C1=C(N)[C@@]2(CCCN(CC(=O)NCc3ccco3)C2)OC1=O
InChIInChI=1S/C28H27Cl2N3O6S/c1-17-11-22(18-5-2-7-20(12-18)40(30,36)37)23(29)13-21(17)25-26(31)28(39-27(25)35)8-4-9-33(16-28)15-24(34)32-14-19-6-3-10-38-19/h2-3,5-7,10-13H,4,8-9,14-16,31H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeyKDBNSCXQLHHMGI-NDEPHWFRSA-N
MW604.51 g/mol
LogP4.21
Rot. Bonds7

About 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride

3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride (PubChem CID 143690551) has the molecular formula C28H27Cl2N3O6S and a molecular weight of 604.51 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride
PubChem CID143690551
Molecular FormulaC28H27Cl2N3O6S
Molecular Weight604.51 g/mol
Exact Mass603.10
IUPAC Name3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride
SMILESCc1cc(-c2cccc(S(=O)(=O)Cl)c2)c(Cl)cc1C1=C(N)[C@@]2(CCCN(CC(=O)NCc3ccco3)C2)OC1=O
InChIInChI=1S/C28H27Cl2N3O6S/c1-17-11-22(18-5-2-7-20(12-18)40(30,36)37)23(29)13-21(17)25-26(31)28(39-27(25)35)8-4-9-33(16-28)15-24(34)32-14-19-6-3-10-38-19/h2-3,5-7,10-13H,4,8-9,14-16,31H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeyKDBNSCXQLHHMGI-NDEPHWFRSA-N
XLogP4.21
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-7-azaspiro[4.5]dec-3-en-7-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 25154587
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
N-(furan-2-ylmethyl)-2-[(5S)-7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
CID 97117367
3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 143631672
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984175
N-(furan-2-ylmethyl)-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 29231189
ethyl (3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 26496028
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
2-[(2-chlorophenyl)methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 22299375
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9434241
2-(azocan-1-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 8680183

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride?
The IUPAC name of 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride (CID 143690551) is 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride?
The canonical SMILES for 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride is Cc1cc(-c2cccc(S(=O)(=O)Cl)c2)c(Cl)cc1C1=C(N)[C@@]2(CCCN(CC(=O)NCc3ccco3)C2)OC1=O.
What is the InChIKey of 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride?
The InChIKey is KDBNSCXQLHHMGI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27Cl2N3O6S/c1-17-11-22(18-5-2-7-20(12-18)40(30,36)37)23(29)13-21(17)25-26(31)28(39-27(25)35)8-4-9-33(16-28)15-24(34)32-14-19-6-3-10-38-19/h2-3,5-7,10-13H,4,8-9,14-16,31H2,1H3,(H,32,34)/t28-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride?
3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride has a molecular weight of 604.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride is sourced from PubChem (CID 143690551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).