[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C22H26N2O5S — CID 46603077

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-16-9-12-19(30(27,28)24-18-10-11-18)14-20(16)22(26)29-15-21(25)23-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,14,18,24H,5,8,10-11,13,15H2,1H3,(H,23,25)
InChIKeyBFSHVDNSSIDIKF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.34
Rot. Bonds10

About [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 46603077) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID46603077
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O5S/c1-16-9-12-19(30(27,28)24-18-10-11-18)14-20(16)22(26)29-15-21(25)23-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,14,18,24H,5,8,10-11,13,15H2,1H3,(H,23,25)
InChIKeyBFSHVDNSSIDIKF-UHFFFAOYSA-N
XLogP2.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679220
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 33495176
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489042
[2-(butan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679679
[2-oxo-2-(propylamino)ethyl] 5-(benzylsulfamoyl)-2-methylbenzoate
CID 7837296
[2-(3-chloroanilino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679348
(4-chlorophenyl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490032
2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]-N-(3-phenylpropyl)acetamide
CID 55565298
[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679189
[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 30810938
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 46603077) is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is BFSHVDNSSIDIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-9-12-19(30(27,28)24-18-10-11-18)14-20(16)22(26)29-15-21(25)23-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,14,18,24H,5,8,10-11,13,15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 46603077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).