2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid

C30H33N3O5S — CID 139966676

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CNc2c(CN3CCN(C)CC3)cc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H33N3O5S/c1-3-4-18-38-26-10-12-27(13-11-26)39(36,37)22-31-29-25(21-33-16-14-32(2)15-17-33)19-24(20-28(29)30(34)35)23-8-6-5-7-9-23/h5-13,19-20,31H,14-18,21-22H2,1-2H3,(H,34,35)
InChIKeyGRDIYXHHLAMSPP-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.04
Rot. Bonds10

About 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid (PubChem CID 139966676) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid
PubChem CID139966676
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CNc2c(CN3CCN(C)CC3)cc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H33N3O5S/c1-3-4-18-38-26-10-12-27(13-11-26)39(36,37)22-31-29-25(21-33-16-14-32(2)15-17-33)19-24(20-28(29)30(34)35)23-8-6-5-7-9-23/h5-13,19-20,31H,14-18,21-22H2,1-2H3,(H,34,35)
InChIKeyGRDIYXHHLAMSPP-UHFFFAOYSA-N
XLogP4.04
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid (CID 139966676) is 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid is CC#CCOc1ccc(S(=O)(=O)CNc2c(CN3CCN(C)CC3)cc(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid?
The InChIKey is GRDIYXHHLAMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-3-4-18-38-26-10-12-27(13-11-26)39(36,37)22-31-29-25(21-33-16-14-32(2)15-17-33)19-24(20-28(29)30(34)35)23-8-6-5-7-9-23/h5-13,19-20,31H,14-18,21-22H2,1-2H3,(H,34,35).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid has a molecular weight of 547.68 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid is sourced from PubChem (CID 139966676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).