1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane

C23H39N3O5S — CID 123335789

IUPAC1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
SMILESCC.CCC(CCCCNS(=O)(=O)c1ccccc1)NC(=O)NC(CCC(C)=O)C(C)=O
InChIInChI=1S/C21H33N3O5S.C2H6/c1-4-18(23-21(27)24-20(17(3)26)14-13-16(2)25)10-8-9-15-22-30(28,29)19-11-6-5-7-12-19;1-2/h5-7,11-12,18,20,22H,4,8-10,13-15H2,1-3H3,(H2,23,24,27);1-2H3
InChIKeyGYHRBXUPOFZDCZ-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.57
Rot. Bonds14

About 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane

1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane (PubChem CID 123335789) has the molecular formula C23H39N3O5S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane.

Molecular Properties

Compound Name1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
PubChem CID123335789
Molecular FormulaC23H39N3O5S
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC Name1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
SMILESCC.CCC(CCCCNS(=O)(=O)c1ccccc1)NC(=O)NC(CCC(C)=O)C(C)=O
InChIInChI=1S/C21H33N3O5S.C2H6/c1-4-18(23-21(27)24-20(17(3)26)14-13-16(2)25)10-8-9-15-22-30(28,29)19-11-6-5-7-12-19;1-2/h5-7,11-12,18,20,22H,4,8-10,13-15H2,1-3H3,(H2,23,24,27);1-2H3
InChIKeyGYHRBXUPOFZDCZ-UHFFFAOYSA-N
XLogP3.57
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
CID 58099949
1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
CID 123597435
benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;yttrium
CID 58099935
N-tridecylbenzenesulfonamide
CID 3514704
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
CID 143199126
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
CID 90951618
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
N-[5-(diethylamino)pentyl]benzenesulfonamide
CID 110444587
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The IUPAC name of 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane (CID 123335789) is 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane.
What is the SMILES notation for 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The canonical SMILES for 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane is CC.CCC(CCCCNS(=O)(=O)c1ccccc1)NC(=O)NC(CCC(C)=O)C(C)=O.
What is the InChIKey of 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The InChIKey is GYHRBXUPOFZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S.C2H6/c1-4-18(23-21(27)24-20(17(3)26)14-13-16(2)25)10-8-9-15-22-30(28,29)19-11-6-5-7-12-19;1-2/h5-7,11-12,18,20,22H,4,8-10,13-15H2,1-3H3,(H2,23,24,27);1-2H3.
What are the key properties of 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane has a molecular weight of 469.65 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane is sourced from PubChem (CID 123335789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).