cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C17H22ClNO4S — CID 8764324

IUPACcyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H22ClNO4S/c18-15-9-8-13(17(20)23-14-6-2-1-3-7-14)12-16(15)24(21,22)19-10-4-5-11-19/h8-9,12,14H,1-7,10-11H2
InChIKeyNRHTWPOYJNDVOT-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.61
Rot. Bonds4

About cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 8764324) has the molecular formula C17H22ClNO4S and a molecular weight of 371.89 g/mol. Its IUPAC name is cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namecyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID8764324
Molecular FormulaC17H22ClNO4S
Molecular Weight371.89 g/mol
Exact Mass371.10
IUPAC Namecyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H22ClNO4S/c18-15-9-8-13(17(20)23-14-6-2-1-3-7-14)12-16(15)24(21,22)19-10-4-5-11-19/h8-9,12,14H,1-7,10-11H2
InChIKeyNRHTWPOYJNDVOT-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2120682
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 8764324) is cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NRHTWPOYJNDVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4S/c18-15-9-8-13(17(20)23-14-6-2-1-3-7-14)12-16(15)24(21,22)19-10-4-5-11-19/h8-9,12,14H,1-7,10-11H2.
What are the key properties of cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 371.89 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8764324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).