4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid

C18H30N4O5S — CID 163717383

IUPAC4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
SMILESCCNC(=O)NCCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30N4O5S/c1-2-19-17(23)20-13-7-5-3-4-6-8-14-21-18(24)22-15-9-11-16(12-10-15)28(25,26)27/h9-12H,2-8,13-14H2,1H3,(H2,19,20,23)(H2,21,22,24)(H,25,26,27)
InChIKeyKOOCHGNZBXVPSQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.71
Rot. Bonds12

About 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid

4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid (PubChem CID 163717383) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
PubChem CID163717383
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
SMILESCCNC(=O)NCCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30N4O5S/c1-2-19-17(23)20-13-7-5-3-4-6-8-14-21-18(24)22-15-9-11-16(12-10-15)28(25,26)27/h9-12H,2-8,13-14H2,1H3,(H2,19,20,23)(H2,21,22,24)(H,25,26,27)
InChIKeyKOOCHGNZBXVPSQ-UHFFFAOYSA-N
XLogP2.71
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
1-dodecyl-3-phenylurea
CID 3697946
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257

Frequently Asked Questions

What is the IUPAC name of 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid (CID 163717383) is 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid is CCNC(=O)NCCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid?
The InChIKey is KOOCHGNZBXVPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-2-19-17(23)20-13-7-5-3-4-6-8-14-21-18(24)22-15-9-11-16(12-10-15)28(25,26)27/h9-12H,2-8,13-14H2,1H3,(H2,19,20,23)(H2,21,22,24)(H,25,26,27).
What are the key properties of 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid?
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid has a molecular weight of 414.53 g/mol, XLogP of 2.71, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 163717383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).