5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride

C12H19ClN2O3S — CID 65367186

IUPAC5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C12H19ClN2O3S/c1-4-6-9(5-2)14-12(16)11-7-10(8-15(11)3)19(13,17)18/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyNKSUUDRPMZRKNG-UHFFFAOYSA-N
MW306.81 g/mol
LogP2.26
Rot. Bonds6

About 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride

5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride (PubChem CID 65367186) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
PubChem CID65367186
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C12H19ClN2O3S/c1-4-6-9(5-2)14-12(16)11-7-10(8-15(11)3)19(13,17)18/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyNKSUUDRPMZRKNG-UHFFFAOYSA-N
XLogP2.26
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366930
N-[(2R)-1-hydroxybutan-2-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 93041462
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
1-benzyl-5-(octan-4-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114138398
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65373925
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
1-methyl-5-[(2-methylcyclopropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 65367382
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676753
1-ethyl-5-(3-ethylpentan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611399

Frequently Asked Questions

What is the IUPAC name of 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride (CID 65367186) is 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride is CCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cn1C.
What is the InChIKey of 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride?
The InChIKey is NKSUUDRPMZRKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-4-6-9(5-2)14-12(16)11-7-10(8-15(11)3)19(13,17)18/h7-9H,4-6H2,1-3H3,(H,14,16).
What are the key properties of 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride?
5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride has a molecular weight of 306.81 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65367186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).