dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate

C20H27N3O7S — CID 166524042

IUPACdimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate
SMILESCCCCC[C@@H](Nc1ccc(S(=O)(=O)Nc2ncco2)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H27N3O7S/c1-4-5-6-7-16(17(18(24)28-2)19(25)29-3)22-14-8-10-15(11-9-14)31(26,27)23-20-21-12-13-30-20/h8-13,16-17,22H,4-7H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyABVUNKMSPQRTIX-MRXNPFEDSA-N
MW453.52 g/mol
LogP2.80
Rot. Bonds12

About dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate

dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate (PubChem CID 166524042) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate
PubChem CID166524042
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Namedimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate
SMILESCCCCC[C@@H](Nc1ccc(S(=O)(=O)Nc2ncco2)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H27N3O7S/c1-4-5-6-7-16(17(18(24)28-2)19(25)29-3)22-14-8-10-15(11-9-14)31(26,27)23-20-21-12-13-30-20/h8-13,16-17,22H,4-7H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyABVUNKMSPQRTIX-MRXNPFEDSA-N
XLogP2.80
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate 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

diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate
CID 166070312
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate
CID 167437404
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066770
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
pentyl N-[4-(phenylsulfamoyl)phenyl]carbamate
CID 2249987
ethyl 2-[4-(ethylsulfamoyl)anilino]propanoate
CID 61499285
methyl 2-(4-chloroanilino)octanoate
CID 63525918
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
CID 19594257

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate (CID 166524042) is dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate is CCCCC[C@@H](Nc1ccc(S(=O)(=O)Nc2ncco2)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The InChIKey is ABVUNKMSPQRTIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-4-5-6-7-16(17(18(24)28-2)19(25)29-3)22-14-8-10-15(11-9-14)31(26,27)23-20-21-12-13-30-20/h8-13,16-17,22H,4-7H2,1-3H3,(H,21,23)/t16-/m1/s1.
What are the key properties of dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate?
dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate has a molecular weight of 453.52 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate is sourced from PubChem (CID 166524042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).