5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride

C14H20ClNO4S — CID 104692762

IUPAC5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride
SMILESCCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C14H20ClNO4S/c1-3-11-7-5-4-6-8-16(11)14(17)12-9-13(10(2)20-12)21(15,18)19/h9,11H,3-8H2,1-2H3
InChIKeyPZYJQUIXRKTHRF-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.31
Rot. Bonds3

About 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride

5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride (PubChem CID 104692762) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride
PubChem CID104692762
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride
SMILESCCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C14H20ClNO4S/c1-3-11-7-5-4-6-8-16(11)14(17)12-9-13(10(2)20-12)21(15,18)19/h9,11H,3-8H2,1-2H3
InChIKeyPZYJQUIXRKTHRF-UHFFFAOYSA-N
XLogP3.31
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 119631623
2-methyl-5-[(3R)-3-methylpyrrolidine-1-carbonyl]furan-3-sulfonyl chloride
CID 98113238
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 65372117
(5-aminofuran-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 82344192
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
5-[(2R)-2-ethylpiperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 95382756
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(2,4-dimethylfuran-3-yl)-(2-ethylpiperidin-1-yl)methanone
CID 84580899
(2-ethylpiperidin-1-yl)-(7-methylfuro[2,3-b]quinolin-2-yl)methanone
CID 5044106
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride?
The IUPAC name of 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride (CID 104692762) is 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride.
What is the SMILES notation for 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride?
The canonical SMILES for 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride is CCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c(C)o1.
What is the InChIKey of 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride?
The InChIKey is PZYJQUIXRKTHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-11-7-5-4-6-8-16(11)14(17)12-9-13(10(2)20-12)21(15,18)19/h9,11H,3-8H2,1-2H3.
What are the key properties of 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride?
5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylazepane-1-carbonyl)-2-methylfuran-3-sulfonyl chloride is sourced from PubChem (CID 104692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).