5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride

C12H19ClN2O3S — CID 65367479

IUPAC5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC(C)CCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C12H19ClN2O3S/c1-8(2)4-5-9(3)15-12(16)11-6-10(7-14-11)19(13,17)18/h6-9,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXZINSSMPJPGQQW-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.50
Rot. Bonds6

About 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride

5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride (PubChem CID 65367479) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
PubChem CID65367479
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC(C)CCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C12H19ClN2O3S/c1-8(2)4-5-9(3)15-12(16)11-6-10(7-14-11)19(13,17)18/h6-9,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXZINSSMPJPGQQW-UHFFFAOYSA-N
XLogP2.50
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
N-(4-methylpentan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65388360
N-(1-methylsulfonylpropan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65380794
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
4-(diethylsulfamoyl)-N-(4-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 115283401
5-(2-methylsulfonylethylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367080
5-[cyclopropyl(3-methylbutyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
CID 79005335
5-(pentylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367021
5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367465
N-(1-cyclopropylpropan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65387153
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride (CID 65367479) is 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride is CC(C)CCC(C)NC(=O)c1cc(S(=O)(=O)Cl)c[nH]1.
What is the InChIKey of 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride?
The InChIKey is XZINSSMPJPGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-8(2)4-5-9(3)15-12(16)11-6-10(7-14-11)19(13,17)18/h6-9,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride?
5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride has a molecular weight of 306.82 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylhexan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65367479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).