3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide

C11H13BrClN3O7S — CID 70453156

IUPAC3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide
SMILESBr.NCC(=O)N(CC(=O)O)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12ClN3O7S.BrH/c12-10-6(15(4-9(17)18)8(16)3-13)1-5(11(19)20)2-7(10)23(14,21)22;/h1-2H,3-4,13H2,(H,17,18)(H,19,20)(H2,14,21,22);1H
InChIKeyQKZUMDJMEGYAFL-UHFFFAOYSA-N
MW446.66 g/mol
LogP-0.36
Rot. Bonds6

About 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide

3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide (PubChem CID 70453156) has the molecular formula C11H13BrClN3O7S and a molecular weight of 446.66 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide.

Molecular Properties

Compound Name3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide
PubChem CID70453156
Molecular FormulaC11H13BrClN3O7S
Molecular Weight446.66 g/mol
Exact Mass444.93
IUPAC Name3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide
SMILESBr.NCC(=O)N(CC(=O)O)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H12ClN3O7S.BrH/c12-10-6(15(4-9(17)18)8(16)3-13)1-5(11(19)20)2-7(10)23(14,21)22;/h1-2H,3-4,13H2,(H,17,18)(H,19,20)(H2,14,21,22);1H
InChIKeyQKZUMDJMEGYAFL-UHFFFAOYSA-N
XLogP-0.36
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
CID 90873558
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
CID 21497817
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
2-amino-N-(2,3-dichloro-4,6-disulfamoylphenyl)acetamide
CID 10833411
4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312127
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid
CID 79269352
3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
CID 58033617
2-[bis(2-aminoacetyl)amino]acetic acid
CID 23617061
3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
CID 3055090
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide?
The IUPAC name of 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide (CID 70453156) is 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide.
What is the SMILES notation for 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide?
The canonical SMILES for 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide is Br.NCC(=O)N(CC(=O)O)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide?
The InChIKey is QKZUMDJMEGYAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O7S.BrH/c12-10-6(15(4-9(17)18)8(16)3-13)1-5(11(19)20)2-7(10)23(14,21)22;/h1-2H,3-4,13H2,(H,17,18)(H,19,20)(H2,14,21,22);1H.
What are the key properties of 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide?
3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide has a molecular weight of 446.66 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide is sourced from PubChem (CID 70453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).