3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide

C28H30Cl2FN3O5S — CID 11433472

IUPAC3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESCOCCNCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C28H30Cl2FN3O5S/c1-38-13-11-32-17-18-2-8-22-25(10-12-39-27(22)14-18)33-28(35)16-26(19-3-5-20(31)6-4-19)34-40(36,37)21-7-9-23(29)24(30)15-21/h2-9,14-15,25-26,32,34H,10-13,16-17H2,1H3,(H,33,35)
InChIKeyQVLNHQZPFVQQAJ-UHFFFAOYSA-N
MW610.54 g/mol
LogP4.92
Rot. Bonds12

About 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide

3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 11433472) has the molecular formula C28H30Cl2FN3O5S and a molecular weight of 610.54 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID11433472
Molecular FormulaC28H30Cl2FN3O5S
Molecular Weight610.54 g/mol
Exact Mass609.13
IUPAC Name3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESCOCCNCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C28H30Cl2FN3O5S/c1-38-13-11-32-17-18-2-8-22-25(10-12-39-27(22)14-18)33-28(35)16-26(19-3-5-20(31)6-4-19)34-40(36,37)21-7-9-23(29)24(30)15-21/h2-9,14-15,25-26,32,34H,10-13,16-17H2,1H3,(H,33,35)
InChIKeyQVLNHQZPFVQQAJ-UHFFFAOYSA-N
XLogP4.92
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 11433472) is 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide is COCCNCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is QVLNHQZPFVQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O5S/c1-38-13-11-32-17-18-2-8-22-25(10-12-39-27(22)14-18)33-28(35)16-26(19-3-5-20(31)6-4-19)34-40(36,37)21-7-9-23(29)24(30)15-21/h2-9,14-15,25-26,32,34H,10-13,16-17H2,1H3,(H,33,35).
What are the key properties of 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 610.54 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)sulfonylamino]-3-(4-fluorophenyl)-N-[7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 11433472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).