3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride

C34H35Br2ClN2O7S2 — CID 160829148

IUPAC3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)Cl)Cc2cccc(Br)c2)cc1.Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrClNO3S.C17H18BrNO4S/c1-13-5-7-16(8-6-13)24(22,23)20(10-9-17(19)21)12-14-3-2-4-15(18)11-14;1-13-5-7-16(8-6-13)24(22,23)19(10-9-17(20)21)12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3;2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeySGOLKXXRKFJMQU-UHFFFAOYSA-N
MW843.06 g/mol
LogP7.53
Rot. Bonds14

About 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride

3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride (PubChem CID 160829148) has the molecular formula C34H35Br2ClN2O7S2 and a molecular weight of 843.06 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
PubChem CID160829148
Molecular FormulaC34H35Br2ClN2O7S2
Molecular Weight843.06 g/mol
Exact Mass839.99
IUPAC Name3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)Cl)Cc2cccc(Br)c2)cc1.Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrClNO3S.C17H18BrNO4S/c1-13-5-7-16(8-6-13)24(22,23)20(10-9-17(19)21)12-14-3-2-4-15(18)11-14;1-13-5-7-16(8-6-13)24(22,23)19(10-9-17(20)21)12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3;2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeySGOLKXXRKFJMQU-UHFFFAOYSA-N
XLogP7.53
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.06
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167973521
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43871639
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-(3,5-dichlorophenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069194
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 137168364
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126081673
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The IUPAC name of 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride (CID 160829148) is 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The canonical SMILES for 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride is Cc1ccc(S(=O)(=O)N(CCC(=O)Cl)Cc2cccc(Br)c2)cc1.Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The InChIKey is SGOLKXXRKFJMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3S.C17H18BrNO4S/c1-13-5-7-16(8-6-13)24(22,23)20(10-9-17(19)21)12-14-3-2-4-15(18)11-14;1-13-5-7-16(8-6-13)24(22,23)19(10-9-17(20)21)12-14-3-2-4-15(18)11-14/h2-8,11H,9-10,12H2,1H3;2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride has a molecular weight of 843.06 g/mol, XLogP of 7.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride is sourced from PubChem (CID 160829148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).