4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

C22H27FN2O6S — CID 67579785

IUPAC4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H27FN2O6S/c23-16-3-1-2-6-21(18-10-8-17(9-11-18)5-4-7-22(26)27)24-32(30,31)20-14-12-19(13-15-20)25(28)29/h8-15,21,24H,1-7,16H2,(H,26,27)
InChIKeyQEWSCZAMUSSTLD-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.55
Rot. Bonds14

About 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (PubChem CID 67579785) has the molecular formula C22H27FN2O6S and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
PubChem CID67579785
Molecular FormulaC22H27FN2O6S
Molecular Weight466.53 g/mol
Exact Mass466.16
IUPAC Name4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H27FN2O6S/c23-16-3-1-2-6-21(18-10-8-17(9-11-18)5-4-7-22(26)27)24-32(30,31)20-14-12-19(13-15-20)25(28)29/h8-15,21,24H,1-7,16H2,(H,26,27)
InChIKeyQEWSCZAMUSSTLD-UHFFFAOYSA-N
XLogP4.55
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
3-[(Mesitylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3477351
(s)-(4-Nitro-benzenesulfonylamino)-phenyl-acetic acid
CID 362697
(4-Benzyloxycarbonylamino-benzenesulfonylamino)-acetic acid
CID 44287705
3-[(Benzylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3403075
3-{[(3-Nitrophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2862632
N-(4-Nitrophenylsulfonyl)-L-phenylalanine
CID 7019161
(2R)-[(4-Nitrobenzene-1-sulfonyl)amino](phenyl)acetic acid
CID 362696
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
3-(4-Fluorophenyl)-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 16001643
2-((4-Nitrophenyl)sulfonamido)-2-phenylacetic acid
CID 500046
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 90154132

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (CID 67579785) is 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The InChIKey is QEWSCZAMUSSTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O6S/c23-16-3-1-2-6-21(18-10-8-17(9-11-18)5-4-7-22(26)27)24-32(30,31)20-14-12-19(13-15-20)25(28)29/h8-15,21,24H,1-7,16H2,(H,26,27).
What are the key properties of 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is sourced from PubChem (CID 67579785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).