(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide

C22H28ClN3O4S — CID 54584391

IUPAC(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)c(Cl)c2=O)nc1
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)31(29,30)18-10-11-26(22(28)20(18)23)17(12-16-6-4-5-7-16)21(27)25-19-9-8-15(3)13-24-19/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyMCKJIGKTGMEANK-KRWDZBQOSA-N
MW466.00 g/mol
LogP4.15
Rot. Bonds7

About (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide

(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 54584391) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID54584391
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)c(Cl)c2=O)nc1
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)31(29,30)18-10-11-26(22(28)20(18)23)17(12-16-6-4-5-7-16)21(27)25-19-9-8-15(3)13-24-19/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyMCKJIGKTGMEANK-KRWDZBQOSA-N
XLogP4.15
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide (CID 54584391) is (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide is Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)c(Cl)c2=O)nc1.
What is the InChIKey of (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is MCKJIGKTGMEANK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-14(2)31(29,30)18-10-11-26(22(28)20(18)23)17(12-16-6-4-5-7-16)21(27)25-19-9-8-15(3)13-24-19/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,24,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide?
(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 466.00 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 54584391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).