2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid

C30H38ClN5O7S2 — CID 155144063

About 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid

2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid (PubChem CID 155144063) has the molecular formula C30H38ClN5O7S2 and a molecular weight of 680.25 g/mol. Its IUPAC name is 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid
• PubChem CID: 155144063
• Molecular Formula: C30H38ClN5O7S2
• Molecular Weight: 680.25 g/mol
• Exact Mass: 679.19
• IUPAC Name: 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid
• SMILES: CCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCNS(=O)(=O)NCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C30H38ClN5O7S2/c1-4-23-19-32-14-13-26(23)25-9-5-8-24(18-25)22(3)36(44(40,41)28-11-6-10-27(31)21(28)2)17-7-12-29(37)33-15-16-34-45(42,43)35-20-30(38)39/h5-6,8-11,13-14,18-19,22,34-35H,4,7,12,15-17,20H2,1-3H3,(H,33,37)(H,38,39)
• InChIKey: AFSGDBGMZWQLQM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.25
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid?

The IUPAC name of 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid (CID 155144063) is 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid.

What is the SMILES notation for 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid?

The canonical SMILES for 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid is CCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCNS(=O)(=O)NCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid?

The InChIKey is AFSGDBGMZWQLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O7S2/c1-4-23-19-32-14-13-26(23)25-9-5-8-24(18-25)22(3)36(44(40,41)28-11-6-10-27(31)21(28)2)17-7-12-29(37)33-15-16-34-45(42,43)35-20-30(38)39/h5-6,8-11,13-14,18-19,22,34-35H,4,7,12,15-17,20H2,1-3H3,(H,33,37)(H,38,39).

What are the key properties of 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid?

2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid has a molecular weight of 680.25 g/mol, XLogP of 3.43, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-ethyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoylamino]acetic acid is sourced from PubChem (CID 155144063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).