[[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid

C29H31ClN4O7S2 — CID 155143968

About [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid

[[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid (PubChem CID 155143968) has the molecular formula C29H31ClN4O7S2 and a molecular weight of 647.18 g/mol. Its IUPAC name is [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid.

Molecular Properties

• Compound Name: [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid
• PubChem CID: 155143968
• Molecular Formula: C29H31ClN4O7S2
• Molecular Weight: 647.18 g/mol
• Exact Mass: 646.13
• IUPAC Name: [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid
• SMILES: Cc1cnccc1-c1cccc(C(C)N(CCCNc2c(NCS(=O)(=O)O)c(=O)c2=O)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C29H31ClN4O7S2/c1-18-16-31-13-11-23(18)22-8-4-7-21(15-22)20(3)34(43(40,41)25-10-5-9-24(30)19(25)2)14-6-12-32-26-27(29(36)28(26)35)33-17-42(37,38)39/h4-5,7-11,13,15-16,20,32-33H,6,12,14,17H2,1-3H3,(H,37,38,39)
• InChIKey: WDSODNFGJPMPKT-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 162.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.18
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid?

The IUPAC name of [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid (CID 155143968) is [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid.

What is the SMILES notation for [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid?

The canonical SMILES for [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid is Cc1cnccc1-c1cccc(C(C)N(CCCNc2c(NCS(=O)(=O)O)c(=O)c2=O)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid?

The InChIKey is WDSODNFGJPMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O7S2/c1-18-16-31-13-11-23(18)22-8-4-7-21(15-22)20(3)34(43(40,41)25-10-5-9-24(30)19(25)2)14-6-12-32-26-27(29(36)28(26)35)33-17-42(37,38)39/h4-5,7-11,13,15-16,20,32-33H,6,12,14,17H2,1-3H3,(H,37,38,39).

What are the key properties of [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid?

[[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid has a molecular weight of 647.18 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]methanesulfonic acid is sourced from PubChem (CID 155143968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).