2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate

C13H15N3O7S-2 — CID 91895869

IUPAC2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(C(=O)NCCN(CC(=O)[O-])CC(=O)[O-])cc1
InChIInChI=1S/C13H17N3O7S/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23)/p-2
InChIKeyAYRNBLIXXDWXDP-UHFFFAOYSA-L
MW357.34 g/mol
LogP-4.13
Rot. Bonds9

About 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate

2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate (PubChem CID 91895869) has the molecular formula C13H15N3O7S-2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate
PubChem CID91895869
Molecular FormulaC13H15N3O7S-2
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(C(=O)NCCN(CC(=O)[O-])CC(=O)[O-])cc1
InChIInChI=1S/C13H17N3O7S/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23)/p-2
InChIKeyAYRNBLIXXDWXDP-UHFFFAOYSA-L
XLogP-4.13
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-4.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4288
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4290
N-benzyl-4-sulfamoylbenzamide
CID 4347
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide
CID 446240
N-(2,3-Difluoro-benzyl)-4-sulfamoyl-benzamide
CID 1700
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
CID 2144
N-methyl-4-sulfamoylbenzamide
CID 4093508
N-prop-2-ynyl-4-sulfamoyl-benzamide
CID 11851424
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide
CID 446238
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide
CID 446239
4-(Aminosulfonyl)-N-((2,4,6-Trifluorophenyl)Methyl)-Benzamide
CID 446241

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate (CID 91895869) is 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate is NS(=O)(=O)c1ccc(C(=O)NCCN(CC(=O)[O-])CC(=O)[O-])cc1.
What is the InChIKey of 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate?
The InChIKey is AYRNBLIXXDWXDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17N3O7S/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23)/p-2.
What are the key properties of 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate?
2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate has a molecular weight of 357.34 g/mol, XLogP of -4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-[2-[(4-sulfamoylbenzoyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 91895869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).