butan-2-yl 3-methyl-5-sulfamoylbenzoate

C12H17NO4S — CID 65380816

IUPACbutan-2-yl 3-methyl-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO4S/c1-4-9(3)17-12(14)10-5-8(2)6-11(7-10)18(13,15)16/h5-7,9H,4H2,1-3H3,(H2,13,15,16)
InChIKeyNTBAKSBHESJIKQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.60
Rot. Bonds4

About butan-2-yl 3-methyl-5-sulfamoylbenzoate

butan-2-yl 3-methyl-5-sulfamoylbenzoate (PubChem CID 65380816) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is butan-2-yl 3-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 3-methyl-5-sulfamoylbenzoate
PubChem CID65380816
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namebutan-2-yl 3-methyl-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO4S/c1-4-9(3)17-12(14)10-5-8(2)6-11(7-10)18(13,15)16/h5-7,9H,4H2,1-3H3,(H2,13,15,16)
InChIKeyNTBAKSBHESJIKQ-UHFFFAOYSA-N
XLogP1.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
N-ethyl-3-methyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65388918
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612651
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane
CID 144517787
3-methyl-N-(5-methylhexyl)-5-sulfamoylbenzamide
CID 115327411
butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
CID 65381824
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984
pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
CID 102988562
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-methyl-5-sulfamoylbenzoate?
The IUPAC name of butan-2-yl 3-methyl-5-sulfamoylbenzoate (CID 65380816) is butan-2-yl 3-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for butan-2-yl 3-methyl-5-sulfamoylbenzoate?
The canonical SMILES for butan-2-yl 3-methyl-5-sulfamoylbenzoate is CCC(C)OC(=O)c1cc(C)cc(S(N)(=O)=O)c1.
What is the InChIKey of butan-2-yl 3-methyl-5-sulfamoylbenzoate?
The InChIKey is NTBAKSBHESJIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-9(3)17-12(14)10-5-8(2)6-11(7-10)18(13,15)16/h5-7,9H,4H2,1-3H3,(H2,13,15,16).
What are the key properties of butan-2-yl 3-methyl-5-sulfamoylbenzoate?
butan-2-yl 3-methyl-5-sulfamoylbenzoate has a molecular weight of 271.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65380816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).