N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide

C30H43N3O5S2 — CID 57073431

IUPACN-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide
SMILESCS(=O)(=O)NCCCCCCCCCCCC#CCCCNc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H43N3O5S2/c1-39(35,36)32-26-18-13-11-9-7-5-3-2-4-6-8-10-12-17-25-31-28-23-21-27(22-24-28)30(34)33-40(37,38)29-19-15-14-16-20-29/h14-16,19-24,31-32H,2-7,9,11-13,17-18,25-26H2,1H3,(H,33,34)
InChIKeyWVOIXAXAFHKJLQ-UHFFFAOYSA-N
MW589.82 g/mol
LogP5.45
Rot. Bonds19

About N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide

N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide (PubChem CID 57073431) has the molecular formula C30H43N3O5S2 and a molecular weight of 589.82 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide
PubChem CID57073431
Molecular FormulaC30H43N3O5S2
Molecular Weight589.82 g/mol
Exact Mass589.26
IUPAC NameN-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide
SMILESCS(=O)(=O)NCCCCCCCCCCCC#CCCCNc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H43N3O5S2/c1-39(35,36)32-26-18-13-11-9-7-5-3-2-4-6-8-10-12-17-25-31-28-23-21-27(22-24-28)30(34)33-40(37,38)29-19-15-14-16-20-29/h14-16,19-24,31-32H,2-7,9,11-13,17-18,25-26H2,1H3,(H,33,34)
InChIKeyWVOIXAXAFHKJLQ-UHFFFAOYSA-N
XLogP5.45
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methylsulfonyl-4-(16-trimethylsilylhexadecylamino)benzamide
CID 57266704
4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide
CID 54249769
4-N-(benzenesulfonyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 90126567
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
CID 22356861
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359
N-(2-anilinoethyl)methanesulfonamide;hydrate
CID 139980543
N-[4-(5-aminopentylamino)phenyl]benzenesulfonamide
CID 59230924
N-[6-(2-benzoylhydrazinyl)-6-oxohexyl]benzenesulfonamide
CID 10810370
N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide (CID 57073431) is N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide is CS(=O)(=O)NCCCCCCCCCCCC#CCCCNc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide?
The InChIKey is WVOIXAXAFHKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5S2/c1-39(35,36)32-26-18-13-11-9-7-5-3-2-4-6-8-10-12-17-25-31-28-23-21-27(22-24-28)30(34)33-40(37,38)29-19-15-14-16-20-29/h14-16,19-24,31-32H,2-7,9,11-13,17-18,25-26H2,1H3,(H,33,34).
What are the key properties of N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide?
N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide has a molecular weight of 589.82 g/mol, XLogP of 5.45, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide is sourced from PubChem (CID 57073431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).