1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride

C12H17ClN2O4S — CID 65367238

IUPAC1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)NCC1CCOCC1
InChIInChI=1S/C12H17ClN2O4S/c1-15-8-10(20(13,17)18)6-11(15)12(16)14-7-9-2-4-19-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,16)
InChIKeyXNYGIMUNKAGUBR-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.11
Rot. Bonds4

About 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride

1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride (PubChem CID 65367238) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride
PubChem CID65367238
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)NCC1CCOCC1
InChIInChI=1S/C12H17ClN2O4S/c1-15-8-10(20(13,17)18)6-11(15)12(16)14-7-9-2-4-19-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,16)
InChIKeyXNYGIMUNKAGUBR-UHFFFAOYSA-N
XLogP1.11
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclobutylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611200
5-(cyclopentylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611207
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
1-methyl-5-[(2-methylcyclopropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 65367382
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 66322738
5-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65367293
4-bromo-N-(oxan-4-ylmethyl)-1-propylpyrrole-2-carboxamide
CID 55226070
5-[cyclopropylmethyl(ethyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65367480
1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 113488381
4-amino-N-[(4-hydroxycyclohexyl)methyl]-1-methylpyrrole-2-carboxamide
CID 106119092
N-(2-aminoethyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 28818964

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride (CID 65367238) is 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride is Cn1cc(S(=O)(=O)Cl)cc1C(=O)NCC1CCOCC1.
What is the InChIKey of 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride?
The InChIKey is XNYGIMUNKAGUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-15-8-10(20(13,17)18)6-11(15)12(16)14-7-9-2-4-19-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,14,16).
What are the key properties of 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride?
1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride has a molecular weight of 320.80 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65367238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).