1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea

C23H39N3O3S — CID 77140945

IUPAC1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCCC=CCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H39N3O3S/c1-2-3-14-19-24-23(27)25-20-15-9-7-5-4-6-8-10-16-21-26-30(28,29)22-17-12-11-13-18-22/h4-5,11-13,17-18,26H,2-3,6-10,14-16,19-21H2,1H3,(H2,24,25,27)
InChIKeyHFXDODUDEXSROA-UHFFFAOYSA-N
MW437.65 g/mol
LogP4.74
Rot. Bonds17

About 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea

1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea (PubChem CID 77140945) has the molecular formula C23H39N3O3S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
PubChem CID77140945
Molecular FormulaC23H39N3O3S
Molecular Weight437.65 g/mol
Exact Mass437.27
IUPAC Name1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCCC=CCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H39N3O3S/c1-2-3-14-19-24-23(27)25-20-15-9-7-5-4-6-8-10-16-21-26-30(28,29)22-17-12-11-13-18-22/h4-5,11-13,17-18,26H,2-3,6-10,14-16,19-21H2,1H3,(H2,24,25,27)
InChIKeyHFXDODUDEXSROA-UHFFFAOYSA-N
XLogP4.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tridecylbenzenesulfonamide
CID 3514704
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-octadec-9-enyl-3-propylurea
CID 85374995
N-octadec-9-enylbenzamide
CID 54554566
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
N-[[4-(hexylsulfamoyl)phenyl]methyl]acetamide
CID 17473598
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
CID 143199126
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-butyl-4-(pentylsulfamoyl)benzamide
CID 109058608
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667

Frequently Asked Questions

What is the IUPAC name of 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea (CID 77140945) is 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCCC=CCCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea?
The InChIKey is HFXDODUDEXSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3S/c1-2-3-14-19-24-23(27)25-20-15-9-7-5-4-6-8-10-16-21-26-30(28,29)22-17-12-11-13-18-22/h4-5,11-13,17-18,26H,2-3,6-10,14-16,19-21H2,1H3,(H2,24,25,27).
What are the key properties of 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea?
1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea has a molecular weight of 437.65 g/mol, XLogP of 4.74, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea is sourced from PubChem (CID 77140945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).