methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C18H22N2O5S — CID 16657174

IUPACmethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-3-4-10-20-15-11-13(18(21)24-2)12-16(26(19,22)23)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,20H,3-4,10H2,1-2H3,(H2,19,22,23)
InChIKeyKXIDZTLANKUQPQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.12
Rot. Bonds8

About methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 16657174) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID16657174
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-3-4-10-20-15-11-13(18(21)24-2)12-16(26(19,22)23)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,20H,3-4,10H2,1-2H3,(H2,19,22,23)
InChIKeyKXIDZTLANKUQPQ-UHFFFAOYSA-N
XLogP3.12
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 131864336
CID 131864336
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796054

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 16657174) is methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OC)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is KXIDZTLANKUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-4-10-20-15-11-13(18(21)24-2)12-16(26(19,22)23)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,20H,3-4,10H2,1-2H3,(H2,19,22,23).
What are the key properties of methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16657174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).