N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide

C21H28N2O5S2 — CID 10343862

IUPACN-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(C=O)CCCc2cccnc2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-29(25,26)20-10-12-21(13-11-20)30(27,28)23-15-3-2-6-19(17-24)8-4-7-18-9-5-14-22-16-18/h5,9-14,16-17,19,23H,2-4,6-8,15H2,1H3
InChIKeyLONMDAKWZPBKSS-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.77
Rot. Bonds13

About N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide

N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide (PubChem CID 10343862) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide
PubChem CID10343862
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(C=O)CCCc2cccnc2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-29(25,26)20-10-12-21(13-11-20)30(27,28)23-15-3-2-6-19(17-24)8-4-7-18-9-5-14-22-16-18/h5,9-14,16-17,19,23H,2-4,6-8,15H2,1H3
InChIKeyLONMDAKWZPBKSS-UHFFFAOYSA-N
XLogP2.77
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505
4-methoxy-3-methyl-N-(4-pyridin-3-ylbutyl)benzenesulfonamide
CID 110661328
N-(4-pyridin-3-ylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110661363
3-chloro-4-methoxy-N-(4-pyridin-3-ylbutyl)benzenesulfonamide
CID 110661338
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
4-(cyclopropanecarbonyl)-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110607148
3-[4-(dimethylsulfamoylamino)butyl]pyridine
CID 110661318
N-(4-pyridin-3-ylbutyl)propane-1-sulfonamide
CID 110661317

Frequently Asked Questions

What is the IUPAC name of N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide (CID 10343862) is N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(C=O)CCCc2cccnc2)cc1.
What is the InChIKey of N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide?
The InChIKey is LONMDAKWZPBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-29(25,26)20-10-12-21(13-11-20)30(27,28)23-15-3-2-6-19(17-24)8-4-7-18-9-5-14-22-16-18/h5,9-14,16-17,19,23H,2-4,6-8,15H2,1H3.
What are the key properties of N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide?
N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 2.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 10343862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).