N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide

C15H22N2O4S — CID 141152994

IUPACN-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
SMILESCC(=O)N(CCCCCCS(=O)(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C15H22N2O4S/c1-13(18)17(15(16)19)11-7-2-3-8-12-22(20,21)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,16,19)
InChIKeySKCVJGUXGZJPGG-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.95
Rot. Bonds8

About N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide

N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide (PubChem CID 141152994) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide.

Molecular Properties

Compound NameN-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
PubChem CID141152994
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
SMILESCC(=O)N(CCCCCCS(=O)(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C15H22N2O4S/c1-13(18)17(15(16)19)11-7-2-3-8-12-22(20,21)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,16,19)
InChIKeySKCVJGUXGZJPGG-UHFFFAOYSA-N
XLogP1.95
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-1-chlorourea
CID 141088968
7-(benzenesulfonyl)heptanoic acid
CID 70396928
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
4-bromobutylsulfonylbenzene
CID 11482789
(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
CID 10868785
3-heptylsulfonylbenzoic acid
CID 43322983
5-(benzenesulfonyl)pentanal
CID 14120174
3-(benzenesulfonyl)-N-butyl-N-methylpropanamide
CID 110294976
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide?
The IUPAC name of N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide (CID 141152994) is N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide.
What is the SMILES notation for N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide?
The canonical SMILES for N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide is CC(=O)N(CCCCCCS(=O)(=O)c1ccccc1)C(N)=O.
What is the InChIKey of N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide?
The InChIKey is SKCVJGUXGZJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-13(18)17(15(16)19)11-7-2-3-8-12-22(20,21)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,16,19).
What are the key properties of N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide?
N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide has a molecular weight of 326.42 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide is sourced from PubChem (CID 141152994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).