2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate

C20H21N3O7S-2 — CID 91895866

IUPAC2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC(=O)[O-])CC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O7S/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30)/p-2
InChIKeyGMMQNHGQPIAYGD-UHFFFAOYSA-L
MW447.47 g/mol
LogP-2.39
Rot. Bonds11

About 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate

2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate (PubChem CID 91895866) has the molecular formula C20H21N3O7S-2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate
PubChem CID91895866
Molecular FormulaC20H21N3O7S-2
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC(=O)[O-])CC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O7S/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30)/p-2
InChIKeyGMMQNHGQPIAYGD-UHFFFAOYSA-L
XLogP-2.39
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-2.39
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
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide
CID 446240
N-(2,3-Difluoro-benzyl)-4-sulfamoyl-benzamide
CID 1700
N-benzyl-4-sulfamoylbenzamide
CID 4347
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
CID 2144
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
4-(Aminosulfonyl)-N-((3,4,5-Trifluorophenyl)Methyl)-Benzamide
CID 446242
2-[(4-Sulfamoylphenyl)formamido]acetic acid
CID 10467688

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate?
The IUPAC name of 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate (CID 91895866) is 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate is NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC(=O)[O-])CC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate?
The InChIKey is GMMQNHGQPIAYGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23N3O7S/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30)/p-2.
What are the key properties of 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate?
2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate has a molecular weight of 447.47 g/mol, XLogP of -2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-[[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 91895866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).