2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid

C20H23BrN2O5S — CID 19032833

IUPAC2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H23BrN2O5S/c1-2-3-4-18(23-29(27,28)17-11-7-15(21)8-12-17)20(26)22-16-9-5-14(6-10-16)13-19(24)25/h5-12,18,23H,2-4,13H2,1H3,(H,22,26)(H,24,25)
InChIKeyOBINVOFSHYGRAV-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid

2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid (PubChem CID 19032833) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
PubChem CID19032833
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H23BrN2O5S/c1-2-3-4-18(23-29(27,28)17-11-7-15(21)8-12-17)20(26)22-16-9-5-14(6-10-16)13-19(24)25/h5-12,18,23H,2-4,13H2,1H3,(H,22,26)(H,24,25)
InChIKeyOBINVOFSHYGRAV-UHFFFAOYSA-N
XLogP3.55
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 19032889
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
CID 54076027
(2S)-2-[(4-bromophenyl)sulfonylamino]-N,N'-diphenylpentanediamide
CID 25197367
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
CID 19032738
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid (CID 19032833) is 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid is CCCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid?
The InChIKey is OBINVOFSHYGRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-2-3-4-18(23-29(27,28)17-11-7-15(21)8-12-17)20(26)22-16-9-5-14(6-10-16)13-19(24)25/h5-12,18,23H,2-4,13H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid?
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid has a molecular weight of 483.38 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid is sourced from PubChem (CID 19032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).