[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

C22H32N2O5S — CID 98652937

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25)/t16-,17-,20+/m0/s1
InChIKeyBSXMSEUOSYFYEU-ABSDTBQOSA-N
MW436.57 g/mol
LogP3.10
Rot. Bonds6

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 98652937) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID98652937
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25)/t16-,17-,20+/m0/s1
InChIKeyBSXMSEUOSYFYEU-ABSDTBQOSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 124828504
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (CID 98652937) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BSXMSEUOSYFYEU-ABSDTBQOSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25)/t16-,17-,20+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 436.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 98652937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).