[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

C19H19Cl2N3O5S — CID 2648538

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O5S/c1-12(18(25)23-17-16(21)10-14(20)11-22-17)29-19(26)13-5-4-6-15(9-13)30(27,28)24-7-2-3-8-24/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,25)/t12-/m0/s1
InChIKeyWCJNFUNMHHLYKU-LBPRGKRZSA-N
MW472.35 g/mol
LogP3.36
Rot. Bonds6

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2648538) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2648538
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O5S/c1-12(18(25)23-17-16(21)10-14(20)11-22-17)29-19(26)13-5-4-6-15(9-13)30(27,28)24-7-2-3-8-24/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,25)/t12-/m0/s1
InChIKeyWCJNFUNMHHLYKU-LBPRGKRZSA-N
XLogP3.36
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42900643
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71914786
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 97065428

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2648538) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WCJNFUNMHHLYKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c1-12(18(25)23-17-16(21)10-14(20)11-22-17)29-19(26)13-5-4-6-15(9-13)30(27,28)24-7-2-3-8-24/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 472.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2648538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).