N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide

C28H44N4O6S3 — CID 143199126

IUPACN-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
SMILESCCC(=O)NCCCCCNS(=O)(=O)c1ccccc1.CSCC(=O)NCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O3S2.C14H22N2O3S/c1-20-12-14(17)15-10-6-3-7-11-16-21(18,19)13-8-4-2-5-9-13;1-2-14(17)15-11-7-4-8-12-16-20(18,19)13-9-5-3-6-10-13/h2,4-5,8-9,16H,3,6-7,10-12H2,1H3,(H,15,17);3,5-6,9-10,16H,2,4,7-8,11-12H2,1H3,(H,15,17)
InChIKeyBCZHKHJITAGENI-UHFFFAOYSA-N
MW628.88 g/mol
LogP3.28
Rot. Bonds19

About N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide

N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide (PubChem CID 143199126) has the molecular formula C28H44N4O6S3 and a molecular weight of 628.88 g/mol. Its IUPAC name is N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
PubChem CID143199126
Molecular FormulaC28H44N4O6S3
Molecular Weight628.88 g/mol
Exact Mass628.24
IUPAC NameN-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide
SMILESCCC(=O)NCCCCCNS(=O)(=O)c1ccccc1.CSCC(=O)NCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O3S2.C14H22N2O3S/c1-20-12-14(17)15-10-6-3-7-11-16-21(18,19)13-8-4-2-5-9-13;1-2-14(17)15-11-7-4-8-12-16-20(18,19)13-9-5-3-6-10-13/h2,4-5,8-9,16H,3,6-7,10-12H2,1H3,(H,15,17);3,5-6,9-10,16H,2,4,7-8,11-12H2,1H3,(H,15,17)
InChIKeyBCZHKHJITAGENI-UHFFFAOYSA-N
XLogP3.28
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.88
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide?
The IUPAC name of N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide (CID 143199126) is N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide.
What is the SMILES notation for N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide?
The canonical SMILES for N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide is CCC(=O)NCCCCCNS(=O)(=O)c1ccccc1.CSCC(=O)NCCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide?
The InChIKey is BCZHKHJITAGENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2.C14H22N2O3S/c1-20-12-14(17)15-10-6-3-7-11-16-21(18,19)13-8-4-2-5-9-13;1-2-14(17)15-11-7-4-8-12-16-20(18,19)13-9-5-3-6-10-13/h2,4-5,8-9,16H,3,6-7,10-12H2,1H3,(H,15,17);3,5-6,9-10,16H,2,4,7-8,11-12H2,1H3,(H,15,17).
What are the key properties of N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide?
N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide has a molecular weight of 628.88 g/mol, XLogP of 3.28, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonamido)pentyl]-2-methylsulfanylacetamide;N-[5-(benzenesulfonamido)pentyl]propanamide is sourced from PubChem (CID 143199126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).