(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide

C30H29Cl2N5O4S — CID 70195637

About (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 70195637) has the molecular formula C30H29Cl2N5O4S and a molecular weight of 626.57 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 70195637
• Molecular Formula: C30H29Cl2N5O4S
• Molecular Weight: 626.57 g/mol
• Exact Mass: 625.13
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCc4ccc(C=NN)cc4)c3Cl)c2n1
• InChI: InChI=1S/C30H29Cl2N5O4S/c1-19-7-12-22-4-2-6-26(29(22)36-19)41-18-23-24(31)13-14-27(28(23)32)42(39,40)37-15-3-5-25(37)30(38)34-16-20-8-10-21(11-9-20)17-35-33/h2,4,6-14,17,25H,3,5,15-16,18,33H2,1H3,(H,34,38)/t25-/m0/s1
• InChIKey: XLEGGWOLTDFQNW-VWLOTQADSA-N
• XLogP: 5.19
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 70195637) is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCc4ccc(C=NN)cc4)c3Cl)c2n1.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is XLEGGWOLTDFQNW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4S/c1-19-7-12-22-4-2-6-26(29(22)36-19)41-18-23-24(31)13-14-27(28(23)32)42(39,40)37-15-3-5-25(37)30(38)34-16-20-8-10-21(11-9-20)17-35-33/h2,4,6-14,17,25H,3,5,15-16,18,33H2,1H3,(H,34,38)/t25-/m0/s1.

What are the key properties of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 626.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70195637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).