(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide

C30H30Cl2N4O5S — CID 69379907

About (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69379907) has the molecular formula C30H30Cl2N4O5S and a molecular weight of 629.57 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 69379907
• Molecular Formula: C30H30Cl2N4O5S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.13
• IUPAC Name: (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H30Cl2N4O5S/c31-22-7-4-21(5-8-22)6-13-28(37)35-27(19-24-3-1-2-16-33-24)30(39)34-20-29(38)36-17-14-26(15-18-36)42(40,41)25-11-9-23(32)10-12-25/h1-13,16,26-27H,14-15,17-20H2,(H,34,39)(H,35,37)/b13-6+/t27-/m0/s1
• InChIKey: LOCFRUKJKJPGQP-PEOFMFGLSA-N
• XLogP: 3.71
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?

The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (CID 69379907) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is O=C(/C=C/c1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?

The InChIKey is LOCFRUKJKJPGQP-PEOFMFGLSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5S/c31-22-7-4-21(5-8-22)6-13-28(37)35-27(19-24-3-1-2-16-33-24)30(39)34-20-29(38)36-17-14-26(15-18-36)42(40,41)25-11-9-23(32)10-12-25/h1-13,16,26-27H,14-15,17-20H2,(H,34,39)(H,35,37)/b13-6+/t27-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 629.57 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69379907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).