[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H30N2O5S — CID 40699579

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16(20(24)22-15-17-7-3-2-4-8-17)28-21(25)18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyGSWRAWATWKQOCC-INIZCTEOSA-N
MW422.55 g/mol
LogP2.71
Rot. Bonds7

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 40699579) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID40699579
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16(20(24)22-15-17-7-3-2-4-8-17)28-21(25)18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyGSWRAWATWKQOCC-INIZCTEOSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
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[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
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[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830625
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 40699579) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GSWRAWATWKQOCC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-16(20(24)22-15-17-7-3-2-4-8-17)28-21(25)18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 40699579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).