[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate

C19H20ClN3O6S — CID 40875846

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate
SMILESC[C@H](OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20ClN3O6S/c1-12(19(26)22-15-8-6-13(7-9-15)18(21)25)29-17(24)11-23(30(2,27)28)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26)/t12-/m0/s1
InChIKeyAOXHUNJULYWFIQ-LBPRGKRZSA-N
MW453.90 g/mol
LogP1.78
Rot. Bonds8

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate (PubChem CID 40875846) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate
PubChem CID40875846
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate
SMILESC[C@H](OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20ClN3O6S/c1-12(19(26)22-15-8-6-13(7-9-15)18(21)25)29-17(24)11-23(30(2,27)28)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26)/t12-/m0/s1
InChIKeyAOXHUNJULYWFIQ-LBPRGKRZSA-N
XLogP1.78
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
CID 50890248
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021138
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724845
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 154754103
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957480
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
2-(3-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1318710
3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29331543
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 42981287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate (CID 40875846) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate is C[C@H](OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate?
The InChIKey is AOXHUNJULYWFIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-12(19(26)22-15-8-6-13(7-9-15)18(21)25)29-17(24)11-23(30(2,27)28)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate has a molecular weight of 453.90 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 40875846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).