4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C36H37N3O8S — CID 23124664

IUPAC4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESO=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C36H37N3O8S/c40-33(41)18-10-23-39-25-32(36(43)38-48(44,45)29-14-5-2-6-15-29)47-34-30(16-9-17-31(34)39)37-35(42)27-19-21-28(22-20-27)46-24-8-7-13-26-11-3-1-4-12-26/h1-6,9,11-12,14-17,19-22,32H,7-8,10,13,18,23-25H2,(H,37,42)(H,38,43)(H,40,41)
InChIKeyLONMDBXVFTVIML-UHFFFAOYSA-N
MW671.77 g/mol
LogP5.28
Rot. Bonds15

About 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 23124664) has the molecular formula C36H37N3O8S and a molecular weight of 671.77 g/mol. Its IUPAC name is 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID23124664
Molecular FormulaC36H37N3O8S
Molecular Weight671.77 g/mol
Exact Mass671.23
IUPAC Name4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESO=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C36H37N3O8S/c40-33(41)18-10-23-39-25-32(36(43)38-48(44,45)29-14-5-2-6-15-29)47-34-30(16-9-17-31(34)39)37-35(42)27-19-21-28(22-20-27)46-24-8-7-13-26-11-3-1-4-12-26/h1-6,9,11-12,14-17,19-22,32H,7-8,10,13,18,23-25H2,(H,37,42)(H,38,43)(H,40,41)
InChIKeyLONMDBXVFTVIML-UHFFFAOYSA-N
XLogP5.28
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11307317
(S)-4-(3-carboxypropyl)-8-(4-(4-phenylbutoxy)benzamido)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid
CID 11398475
4-(4-Carboxybutanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124672
4-(3-Carboxypropyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11191817
4-[2-(Methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11227280
4-(3-Carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11284237
(2R)-4-(3-carboxypropyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11387037
4-(3-Carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124563
4-(3-Carboxypropyl)-8-[[4-(3-phenylpropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124623
4-(5-Carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124629
4-(3-Carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124716
4-(5-Carboxypentyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124775

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 23124664) is 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is O=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is LONMDBXVFTVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O8S/c40-33(41)18-10-23-39-25-32(36(43)38-48(44,45)29-14-5-2-6-15-29)47-34-30(16-9-17-31(34)39)37-35(42)27-19-21-28(22-20-27)46-24-8-7-13-26-11-3-1-4-12-26/h1-6,9,11-12,14-17,19-22,32H,7-8,10,13,18,23-25H2,(H,37,42)(H,38,43)(H,40,41).
What are the key properties of 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 671.77 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 23124664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).