5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride

C12H17ClN2O3S — CID 65367224

IUPAC5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H17ClN2O3S/c1-14-9-10(19(13,17)18)8-11(14)12(16)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyYAINGHXXISNRRX-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.97
Rot. Bonds2

About 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride

5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride (PubChem CID 65367224) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
PubChem CID65367224
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H17ClN2O3S/c1-14-9-10(19(13,17)18)8-11(14)12(16)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyYAINGHXXISNRRX-UHFFFAOYSA-N
XLogP1.97
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680
5-(4-ethyl-4-methylpiperidine-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65366936
1-methyl-5-(2-methylpiperidine-1-carbonyl)pyrrole-3-sulfonyl chloride
CID 65366871
N,1-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]pyrrole-3-sulfonamide
CID 55815802
1-cyclobutyl-5-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonyl chloride
CID 114610892
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65397331
1-methyl-5-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 33400694
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066
[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide
CID 62898014
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride (CID 65367224) is 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride is Cn1cc(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride?
The InChIKey is YAINGHXXISNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-14-9-10(19(13,17)18)8-11(14)12(16)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3.
What are the key properties of 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride?
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride has a molecular weight of 304.80 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65367224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).