2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid

C24H30N4O10S2 — CID 67245179

IUPAC2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C24H30N4O10S2/c29-21(30)15-17-7-5-9-19(13-17)39(35,36)27-23(33)25-11-3-1-2-4-12-26-24(34)28-40(37,38)20-10-6-8-18(14-20)16-22(31)32/h5-10,13-14H,1-4,11-12,15-16H2,(H,29,30)(H,31,32)(H2,25,27,33)(H2,26,28,34)
InChIKeyDJAYEVSRBYMZAD-UHFFFAOYSA-N
MW598.66 g/mol
LogP1.18
Rot. Bonds15

About 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid

2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid (PubChem CID 67245179) has the molecular formula C24H30N4O10S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
PubChem CID67245179
Molecular FormulaC24H30N4O10S2
Molecular Weight598.66 g/mol
Exact Mass598.14
IUPAC Name2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C24H30N4O10S2/c29-21(30)15-17-7-5-9-19(13-17)39(35,36)27-23(33)25-11-3-1-2-4-12-26-24(34)28-40(37,38)20-10-6-8-18(14-20)16-22(31)32/h5-10,13-14H,1-4,11-12,15-16H2,(H,29,30)(H,31,32)(H2,25,27,33)(H2,26,28,34)
InChIKeyDJAYEVSRBYMZAD-UHFFFAOYSA-N
XLogP1.18
TPSA225.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
CID 24963668
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea
CID 44587907
1-(3-chlorophenyl)sulfonyl-3-[2-[2-[(3-chlorophenyl)sulfonylcarbamoylamino]ethoxy]ethyl]urea
CID 44587806
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
CID 67821982
1-(3,4-difluorophenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051820
1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
CID 24964016
1-(benzenesulfonyl)-3-(2-methylsulfonylethyl)urea
CID 54774362
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
1,3-bis[(3-chlorophenyl)sulfonyl]urea
CID 155928665

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid (CID 67245179) is 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid is O=C(O)Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid?
The InChIKey is DJAYEVSRBYMZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O10S2/c29-21(30)15-17-7-5-9-19(13-17)39(35,36)27-23(33)25-11-3-1-2-4-12-26-24(34)28-40(37,38)20-10-6-8-18(14-20)16-22(31)32/h5-10,13-14H,1-4,11-12,15-16H2,(H,29,30)(H,31,32)(H2,25,27,33)(H2,26,28,34).
What are the key properties of 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid?
2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid has a molecular weight of 598.66 g/mol, XLogP of 1.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 67245179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).