2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid

C18H20N4O4S — CID 146019540

IUPAC2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid
SMILESCc1nc2c(N(CCN)CC(=O)O)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4S/c1-13-20-18-15(21(11-10-19)12-17(23)24)8-5-9-16(18)22(13)27(25,26)14-6-3-2-4-7-14/h2-9H,10-12,19H2,1H3,(H,23,24)
InChIKeyTXNUITSQMMOIIF-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.43
Rot. Bonds7

About 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid

2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid (PubChem CID 146019540) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid
PubChem CID146019540
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid
SMILESCc1nc2c(N(CCN)CC(=O)O)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4S/c1-13-20-18-15(21(11-10-19)12-17(23)24)8-5-9-16(18)22(13)27(25,26)14-6-3-2-4-7-14/h2-9H,10-12,19H2,1H3,(H,23,24)
InChIKeyTXNUITSQMMOIIF-UHFFFAOYSA-N
XLogP1.43
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-4-(4-hydroxypiperazin-1-yl)-2-methylbenzimidazole
CID 156596830
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
2-[N-(2-aminoethyl)-2-(trifluoromethyl)anilino]acetic acid
CID 117013526
1-(benzenesulfonyl)-2-methyl-4-[(3S)-3-methylpiperazin-1-yl]benzimidazole
CID 46206303
2-[N-(2-aminoethyl)-5-chloro-2-methylanilino]acetic acid
CID 117013506
2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
1-(4-chlorophenyl)sulfonyl-2-methyl-4-piperazin-1-ylbenzimidazole
CID 46204683
1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
CID 22200660
2-[2-amino-N-(2-fluoroethyl)anilino]acetic acid
CID 80696045
2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid?
The IUPAC name of 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid (CID 146019540) is 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid?
The canonical SMILES for 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid is Cc1nc2c(N(CCN)CC(=O)O)cccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid?
The InChIKey is TXNUITSQMMOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-13-20-18-15(21(11-10-19)12-17(23)24)8-5-9-16(18)22(13)27(25,26)14-6-3-2-4-7-14/h2-9H,10-12,19H2,1H3,(H,23,24).
What are the key properties of 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid?
2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid has a molecular weight of 388.45 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid is sourced from PubChem (CID 146019540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).