4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate

C14H24N2O4S — CID 114612732

IUPAC4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCn1cc(S(N)(=O)=O)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C14H24N2O4S/c1-4-7-16-10-12(21(15,18)19)9-13(16)14(17)20-8-5-6-11(2)3/h9-11H,4-8H2,1-3H3,(H2,15,18,19)
InChIKeyPWZWNJISHWUGLJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.14
Rot. Bonds8

About 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate

4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 114612732) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID114612732
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCn1cc(S(N)(=O)=O)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C14H24N2O4S/c1-4-7-16-10-12(21(15,18)19)9-13(16)14(17)20-8-5-6-11(2)3/h9-11H,4-8H2,1-3H3,(H2,15,18,19)
InChIKeyPWZWNJISHWUGLJ-UHFFFAOYSA-N
XLogP2.14
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.14
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

2-methylpropyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612702
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612651
N-methyl-N-(3-methylbutyl)-1-propyl-4-sulfamoylpyrrole-2-carboxamide
CID 114612236
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114612703

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate (CID 114612732) is 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate is CCCn1cc(S(N)(=O)=O)cc1C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is PWZWNJISHWUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-4-7-16-10-12(21(15,18)19)9-13(16)14(17)20-8-5-6-11(2)3/h9-11H,4-8H2,1-3H3,(H2,15,18,19).
What are the key properties of 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 114612732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).