5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride

C13H21ClN2O4S — CID 114611438

IUPAC5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
SMILESCOCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-10(3)5-6-20-4/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyORSIKZFAFHBZOJ-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.15
Rot. Bonds7

About 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride

5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride (PubChem CID 114611438) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
PubChem CID114611438
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
SMILESCOCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-10(3)5-6-20-4/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyORSIKZFAFHBZOJ-UHFFFAOYSA-N
XLogP2.15
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylpentan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611211
1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611509
5-(2-methylsulfinylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611553
5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
N-(4-methylpentan-2-yl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612172
4-amino-N-(1-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43642719
3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 64603638
1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366930
5-(2-cyclobutylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611549
N-(1-cyclopropylpropan-2-yl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612374
4-chloro-N-(1-hydroxy-3-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106182879
1-cyclopropyl-5-(hexan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611340

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride (CID 114611438) is 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride is COCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C(C)C.
What is the InChIKey of 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride?
The InChIKey is ORSIKZFAFHBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-9(2)16-8-11(21(14,18)19)7-12(16)13(17)15-10(3)5-6-20-4/h7-10H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride?
5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride has a molecular weight of 336.84 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride is sourced from PubChem (CID 114611438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).