2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid

C27H36FN5O7S2 — CID 171614395

IUPAC2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
SMILESCN(C)CCN(Nc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(=O)(=O)O
InChIInChI=1S/C27H36FN5O7S2/c1-27(2,3)40-26(34)31(6)18-20-16-25(23-12-7-8-13-24(23)28)32(19-20)41(35,36)22-11-9-10-21(17-22)29-33(42(37,38)39)15-14-30(4)5/h7-13,16-17,19,29H,14-15,18H2,1-6H3,(H,37,38,39)
InChIKeyNOMANDWUDYONJH-UHFFFAOYSA-N
MW625.75 g/mol
LogP3.89
Rot. Bonds11

About 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid

2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid (PubChem CID 171614395) has the molecular formula C27H36FN5O7S2 and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
PubChem CID171614395
Molecular FormulaC27H36FN5O7S2
Molecular Weight625.75 g/mol
Exact Mass625.20
IUPAC Name2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
SMILESCN(C)CCN(Nc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(=O)(=O)O
InChIInChI=1S/C27H36FN5O7S2/c1-27(2,3)40-26(34)31(6)18-20-16-25(23-12-7-8-13-24(23)28)32(19-20)41(35,36)22-11-9-10-21(17-22)29-33(42(37,38)39)15-14-30(4)5/h7-13,16-17,19,29H,14-15,18H2,1-6H3,(H,37,38,39)
InChIKeyNOMANDWUDYONJH-UHFFFAOYSA-N
XLogP3.89
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid?
The IUPAC name of 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid (CID 171614395) is 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid?
The canonical SMILES for 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid is CN(C)CCN(Nc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1)S(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid?
The InChIKey is NOMANDWUDYONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O7S2/c1-27(2,3)40-26(34)31(6)18-20-16-25(23-12-7-8-13-24(23)28)32(19-20)41(35,36)22-11-9-10-21(17-22)29-33(42(37,38)39)15-14-30(4)5/h7-13,16-17,19,29H,14-15,18H2,1-6H3,(H,37,38,39).
What are the key properties of 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid?
2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid has a molecular weight of 625.75 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid is sourced from PubChem (CID 171614395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).