N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone

C56H52N10O7S2 — CID 158155978

IUPACN-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone
SMILESCS(=O)(=O)Cc1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Nc1cccc(N)c1.O=C(O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/C29H26N4O3S.C20H16N4O2.C7H10N2O2S/c1-37(35,36)20-23-12-8-11-22(17-23)18-26(34)28-31-29(30-19-21-9-4-2-5-10-21)27-25(15-16-33(27)32-28)24-13-6-3-7-14-24;25-20(26)19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-12(10,11)9-7-4-2-3-6(8)5-7/h2-17H,18-20H2,1H3,(H,30,31,32);1-12H,13H2,(H,25,26)(H,21,22,23);2-5,9H,8H2,1H3
InChIKeyFVROVUDQKITUJU-UHFFFAOYSA-N
MW1041.23 g/mol
LogP9.33
Rot. Bonds16

About N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone

N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone (PubChem CID 158155978) has the molecular formula C56H52N10O7S2 and a molecular weight of 1041.23 g/mol. Its IUPAC name is N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound NameN-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone
PubChem CID158155978
Molecular FormulaC56H52N10O7S2
Molecular Weight1041.23 g/mol
Exact Mass1040.35
IUPAC NameN-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone
SMILESCS(=O)(=O)Cc1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Nc1cccc(N)c1.O=C(O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/C29H26N4O3S.C20H16N4O2.C7H10N2O2S/c1-37(35,36)20-23-12-8-11-22(17-23)18-26(34)28-31-29(30-19-21-9-4-2-5-10-21)27-25(15-16-33(27)32-28)24-13-6-3-7-14-24;25-20(26)19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-12(10,11)9-7-4-2-3-6(8)5-7/h2-17H,18-20H2,1H3,(H,30,31,32);1-12H,13H2,(H,25,26)(H,21,22,23);2-5,9H,8H2,1H3
InChIKeyFVROVUDQKITUJU-UHFFFAOYSA-N
XLogP9.33
TPSA245.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.23
LogP ≤ 59.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone (CID 158155978) is N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone is CS(=O)(=O)Cc1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Nc1cccc(N)c1.O=C(O)c1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.
What is the InChIKey of N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone?
The InChIKey is FVROVUDQKITUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S.C20H16N4O2.C7H10N2O2S/c1-37(35,36)20-23-12-8-11-22(17-23)18-26(34)28-31-29(30-19-21-9-4-2-5-10-21)27-25(15-16-33(27)32-28)24-13-6-3-7-14-24;25-20(26)19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-12(10,11)9-7-4-2-3-6(8)5-7/h2-17H,18-20H2,1H3,(H,30,31,32);1-12H,13H2,(H,25,26)(H,21,22,23);2-5,9H,8H2,1H3.
What are the key properties of N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone?
N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone has a molecular weight of 1041.23 g/mol, XLogP of 9.33, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)methanesulfonamide;4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazine-2-carboxylic acid;1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-(methylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 158155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).