2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole

C24H26N4O4S — CID 59028982

IUPAC2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole
SMILESNS(=O)(=O)NCCCC[C@H](NCC(=O)c1ccccc1)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H26N4O4S/c25-33(30,31)27-15-7-6-12-20(26-16-21(29)18-9-2-1-3-10-18)24-28-23-19-11-5-4-8-17(19)13-14-22(23)32-24/h1-5,8-11,13-14,20,26-27H,6-7,12,15-16H2,(H2,25,30,31)/t20-/m0/s1
InChIKeyZDMYTERUXMKXQY-FQEVSTJZSA-N
MW466.56 g/mol
LogP3.46
Rot. Bonds11

About 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole

2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole (PubChem CID 59028982) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole
PubChem CID59028982
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole
SMILESNS(=O)(=O)NCCCC[C@H](NCC(=O)c1ccccc1)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H26N4O4S/c25-33(30,31)27-15-7-6-12-20(26-16-21(29)18-9-2-1-3-10-18)24-28-23-19-11-5-4-8-17(19)13-14-22(23)32-24/h1-5,8-11,13-14,20,26-27H,6-7,12,15-16H2,(H2,25,30,31)/t20-/m0/s1
InChIKeyZDMYTERUXMKXQY-FQEVSTJZSA-N
XLogP3.46
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.46
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 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole?
The IUPAC name of 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole (CID 59028982) is 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole?
The canonical SMILES for 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole is NS(=O)(=O)NCCCC[C@H](NCC(=O)c1ccccc1)c1nc2c(ccc3ccccc32)o1.
What is the InChIKey of 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole?
The InChIKey is ZDMYTERUXMKXQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O4S/c25-33(30,31)27-15-7-6-12-20(26-16-21(29)18-9-2-1-3-10-18)24-28-23-19-11-5-4-8-17(19)13-14-22(23)32-24/h1-5,8-11,13-14,20,26-27H,6-7,12,15-16H2,(H2,25,30,31)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole?
2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole has a molecular weight of 466.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 59028982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).