2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid

C21H26N2O8S2 — CID 71676651

IUPAC2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCCN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)CC(=O)O)cc1
InChIInChI=1S/C21H26N2O8S2/c1-16-4-8-18(9-5-16)32(28,29)22(14-20(24)25)12-3-13-23(15-21(26)27)33(30,31)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIWYAFSBDZZMRDA-UHFFFAOYSA-N
MW498.58 g/mol
LogP1.54
Rot. Bonds12

About 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid

2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 71676651) has the molecular formula C21H26N2O8S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID71676651
Molecular FormulaC21H26N2O8S2
Molecular Weight498.58 g/mol
Exact Mass498.11
IUPAC Name2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCCN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)CC(=O)O)cc1
InChIInChI=1S/C21H26N2O8S2/c1-16-4-8-18(9-5-16)32(28,29)22(14-20(24)25)12-3-13-23(15-21(26)27)33(30,31)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIWYAFSBDZZMRDA-UHFFFAOYSA-N
XLogP1.54
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258315
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580
2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
CID 61007380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid (CID 71676651) is 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CCCN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)CC(=O)O)cc1.
What is the InChIKey of 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is IWYAFSBDZZMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8S2/c1-16-4-8-18(9-5-16)32(28,29)22(14-20(24)25)12-3-13-23(15-21(26)27)33(30,31)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid?
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 498.58 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 71676651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).