[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

C23H28N2O5S — CID 2545071

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-18(22(26)24(2)20-12-6-5-7-13-20)30-23(27)19-11-10-14-21(17-19)31(28,29)25-15-8-3-4-9-16-25/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3/t18-/m1/s1
InChIKeyROERPGSWZHJNGE-GOSISDBHSA-N
MW444.55 g/mol
LogP3.46
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545071) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545071
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-18(22(26)24(2)20-12-6-5-7-13-20)30-23(27)19-11-10-14-21(17-19)31(28,29)25-15-8-3-4-9-16-25/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3/t18-/m1/s1
InChIKeyROERPGSWZHJNGE-GOSISDBHSA-N
XLogP3.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
[(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
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55417675

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545071) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is ROERPGSWZHJNGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-18(22(26)24(2)20-12-6-5-7-13-20)30-23(27)19-11-10-14-21(17-19)31(28,29)25-15-8-3-4-9-16-25/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).