1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea

C21H31N3O6S — CID 58099949

IUPAC1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
SMILESCC(=O)CCC(NC(=O)NC(CCCCNS(=O)(=O)c1ccccc1)C(C)=O)C(C)=O
InChIInChI=1S/C21H31N3O6S/c1-15(25)12-13-20(17(3)27)24-21(28)23-19(16(2)26)11-7-8-14-22-31(29,30)18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,7-8,11-14H2,1-3H3,(H2,23,24,28)
InChIKeyIJMDOAKOBYLPEH-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.72
Rot. Bonds14

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

1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea (PubChem CID 58099949) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea.

Molecular Properties

Compound Name1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
PubChem CID58099949
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
SMILESCC(=O)CCC(NC(=O)NC(CCCCNS(=O)(=O)c1ccccc1)C(C)=O)C(C)=O
InChIInChI=1S/C21H31N3O6S/c1-15(25)12-13-20(17(3)27)24-21(28)23-19(16(2)26)11-7-8-14-22-31(29,30)18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,7-8,11-14H2,1-3H3,(H2,23,24,28)
InChIKeyIJMDOAKOBYLPEH-UHFFFAOYSA-N
XLogP1.72
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(benzenesulfonamido)heptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
CID 123335789
N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
CID 90951618
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
N-tridecylbenzenesulfonamide
CID 3514704
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
CID 143199126
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea?
The IUPAC name of 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea (CID 58099949) is 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea.
What is the SMILES notation for 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea?
The canonical SMILES for 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea is CC(=O)CCC(NC(=O)NC(CCCCNS(=O)(=O)c1ccccc1)C(C)=O)C(C)=O.
What is the InChIKey of 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea?
The InChIKey is IJMDOAKOBYLPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-15(25)12-13-20(17(3)27)24-21(28)23-19(16(2)26)11-7-8-14-22-31(29,30)18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,7-8,11-14H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea?
1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea has a molecular weight of 453.56 g/mol, XLogP of 1.72, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea is sourced from PubChem (CID 58099949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).