2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride

C14H15ClFNO3S — CID 115559845

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H15ClFNO3S/c15-21(19,20)13-5-4-11(16)6-12(13)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2
InChIKeyCTQGENCQISHZJH-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.63
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride (PubChem CID 115559845) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride
PubChem CID115559845
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H15ClFNO3S/c15-21(19,20)13-5-4-11(16)6-12(13)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2
InChIKeyCTQGENCQISHZJH-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 60876776
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
CID 115559844
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-methylbenzenesulfonamide
CID 115561059
2-[cyclobutylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 62861010
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
CID 115559847
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
4-fluoro-2-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60876018
4-fluoro-2-(piperidine-1-carbonyl)benzenesulfonamide
CID 60875632
2-[cyclopropylmethyl(ethyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 63957017
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 115562674

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride (CID 115559845) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride is O=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride?
The InChIKey is CTQGENCQISHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c15-21(19,20)13-5-4-11(16)6-12(13)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride has a molecular weight of 331.80 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 115559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).