ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate

C20H25NO5S — CID 3688454

IUPACethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-3-5-15-26-17-11-13-18(14-12-17)27(23,24)21-19(20(22)25-4-2)16-9-7-6-8-10-16/h6-14,19,21H,3-5,15H2,1-2H3
InChIKeyUUHIVRBXPBWBMS-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.45
Rot. Bonds10

About ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate

ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3688454) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
PubChem CID3688454
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-3-5-15-26-17-11-13-18(14-12-17)27(23,24)21-19(20(22)25-4-2)16-9-7-6-8-10-16/h6-14,19,21H,3-5,15H2,1-2H3
InChIKeyUUHIVRBXPBWBMS-UHFFFAOYSA-N
XLogP3.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
N-benzhydryl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35295897
methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate (CID 3688454) is ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate is CCCCOc1ccc(S(=O)(=O)NC(C(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is UUHIVRBXPBWBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-3-5-15-26-17-11-13-18(14-12-17)27(23,24)21-19(20(22)25-4-2)16-9-7-6-8-10-16/h6-14,19,21H,3-5,15H2,1-2H3.
What are the key properties of ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate?
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 391.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).