[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C23H26ClNO5S — CID 2550461

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H26ClNO5S/c1-16-7-9-18(10-8-16)22(26)17(2)30-23(27)19-11-12-20(24)21(15-19)31(28,29)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m0/s1
InChIKeyJOGMROMMGLFFRV-KRWDZBQOSA-N
MW463.98 g/mol
LogP4.64
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2550461) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2550461
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H26ClNO5S/c1-16-7-9-18(10-8-16)22(26)17(2)30-23(27)19-11-12-20(24)21(15-19)31(28,29)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m0/s1
InChIKeyJOGMROMMGLFFRV-KRWDZBQOSA-N
XLogP4.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2550461) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is JOGMROMMGLFFRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClNO5S/c1-16-7-9-18(10-8-16)22(26)17(2)30-23(27)19-11-12-20(24)21(15-19)31(28,29)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 463.98 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2550461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).