[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate

C19H26N2O5S — CID 7377150

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1
InChIInChI=1S/C19H26N2O5S/c1-14(18(22)20-16-8-9-16)26-19(23)15-6-10-17(11-7-15)27(24,25)21-12-4-2-3-5-13-21/h6-7,10-11,14,16H,2-5,8-9,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZMFWBHXQJRWROZ-AWEZNQCLSA-N
MW394.49 g/mol
LogP2.08
Rot. Bonds6

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 7377150) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID7377150
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1
InChIInChI=1S/C19H26N2O5S/c1-14(18(22)20-16-8-9-16)26-19(23)15-6-10-17(11-7-15)27(24,25)21-12-4-2-3-5-13-21/h6-7,10-11,14,16H,2-5,8-9,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZMFWBHXQJRWROZ-AWEZNQCLSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830625
[(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
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648957

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate (CID 7377150) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is ZMFWBHXQJRWROZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14(18(22)20-16-8-9-16)26-19(23)15-6-10-17(11-7-15)27(24,25)21-12-4-2-3-5-13-21/h6-7,10-11,14,16H,2-5,8-9,12-13H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7377150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).