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

C19H21BrN2O5S2 — CID 19032889

IUPAC2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H21BrN2O5S2/c1-28-11-10-17(22-29(26,27)16-8-4-14(20)5-9-16)19(25)21-15-6-2-13(3-7-15)12-18(23)24/h2-9,17,22H,10-12H2,1H3,(H,21,25)(H,23,24)
InChIKeyWHCBXLLHJQZYMK-UHFFFAOYSA-N
MW501.42 g/mol
LogP3.11
Rot. Bonds10

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

2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid (PubChem CID 19032889) has the molecular formula C19H21BrN2O5S2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
PubChem CID19032889
Molecular FormulaC19H21BrN2O5S2
Molecular Weight501.42 g/mol
Exact Mass500.01
IUPAC Name2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H21BrN2O5S2/c1-28-11-10-17(22-29(26,27)16-8-4-14(20)5-9-16)19(25)21-15-6-2-13(3-7-15)12-18(23)24/h2-9,17,22H,10-12H2,1H3,(H,21,25)(H,23,24)
InChIKeyWHCBXLLHJQZYMK-UHFFFAOYSA-N
XLogP3.11
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 31849756
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628
(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
(2S)-2-[(4-bromophenyl)sulfonylamino]-N,N'-diphenylpentanediamide
CID 25197367
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid (CID 19032889) is 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid is CSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
The InChIKey is WHCBXLLHJQZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S2/c1-28-11-10-17(22-29(26,27)16-8-4-14(20)5-9-16)19(25)21-15-6-2-13(3-7-15)12-18(23)24/h2-9,17,22H,10-12H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid?
2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid has a molecular weight of 501.42 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 19032889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).