[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid

C26H31N5O5S2 — CID 174466661

IUPAC[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid
SMILESCCC1Nc2ccc(CS(=O)O)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C26H31N5O5S2/c1-2-25-29-23-12-7-20(17-37(33)34)15-24(23)31(25)21-8-3-18(4-9-21)13-14-28-26(32)30-38(35,36)22-10-5-19(16-27)6-11-22/h3-12,15,25,29H,2,13-14,16-17,27H2,1H3,(H,33,34)(H2,28,30,32)
InChIKeyVNUVAQXFEKNIGI-UHFFFAOYSA-N
MW557.70 g/mol
LogP3.40
Rot. Bonds10

About [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid

[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid (PubChem CID 174466661) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid
PubChem CID174466661
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC Name[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid
SMILESCCC1Nc2ccc(CS(=O)O)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C26H31N5O5S2/c1-2-25-29-23-12-7-20(17-37(33)34)15-24(23)31(25)21-8-3-18(4-9-21)13-14-28-26(32)30-38(35,36)22-10-5-19(16-27)6-11-22/h3-12,15,25,29H,2,13-14,16-17,27H2,1H3,(H,33,34)(H2,28,30,32)
InChIKeyVNUVAQXFEKNIGI-UHFFFAOYSA-N
XLogP3.40
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

CID 159827963
CID 159827963
sodium;1-[2-[4-[2-ethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-1-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea;hydride
CID 173264713
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-ethyl-5-methylphenyl)ethyl]urea
CID 174454589
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-chloro-6-ethylphenyl)ethyl]urea
CID 174454675
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
CID 152732774
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
1-[2-[4-(5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 142713680

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid?
The IUPAC name of [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid (CID 174466661) is [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid.
What is the SMILES notation for [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid?
The canonical SMILES for [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid is CCC1Nc2ccc(CS(=O)O)cc2N1c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.
What is the InChIKey of [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid?
The InChIKey is VNUVAQXFEKNIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-2-25-29-23-12-7-20(17-37(33)34)15-24(23)31(25)21-8-3-18(4-9-21)13-14-28-26(32)30-38(35,36)22-10-5-19(16-27)6-11-22/h3-12,15,25,29H,2,13-14,16-17,27H2,1H3,(H,33,34)(H2,28,30,32).
What are the key properties of [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid?
[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid has a molecular weight of 557.70 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid is sourced from PubChem (CID 174466661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).