N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide

C32H36N4O10S2 — CID 131738517

IUPACN-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1.CC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1
InChIInChI=1S/2C16H18N2O5S/c2*1-12(20)13-3-8-16(17-11-13)18-24(21,22)15-6-4-14(5-7-15)23-10-2-9-19/h2*3-8,11,19H,2,9-10H2,1H3,(H,17,18)
InChIKeyNUNRUMKCMPJFIB-UHFFFAOYSA-N
MW700.79 g/mol
LogP3.69
Rot. Bonds16

About N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide

N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide (PubChem CID 131738517) has the molecular formula C32H36N4O10S2 and a molecular weight of 700.79 g/mol. Its IUPAC name is N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide
PubChem CID131738517
Molecular FormulaC32H36N4O10S2
Molecular Weight700.79 g/mol
Exact Mass700.19
IUPAC NameN-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1.CC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1
InChIInChI=1S/2C16H18N2O5S/c2*1-12(20)13-3-8-16(17-11-13)18-24(21,22)15-6-4-14(5-7-15)23-10-2-9-19/h2*3-8,11,19H,2,9-10H2,1H3,(H,17,18)
InChIKeyNUNRUMKCMPJFIB-UHFFFAOYSA-N
XLogP3.69
TPSA211.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-2-pyridinyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 69401317
N-(5-acetyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 100923791
4-acetyl-N-(5-iodo-2-pyridinyl)benzenesulfonamide
CID 65098765
N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
CID 131738515
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
S-[2-oxo-2-[6-[[4-(2-piperidin-2-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 87814433
4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid
CID 176592581
12-[4-[[5-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]dodecanoic acid
CID 160607509
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 6463370
20-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]icosanoic acid
CID 146666312
N-(5-amino-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 43327268
4-(3-hydroxypropoxy)benzoic acid
CID 13423286

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide?
The IUPAC name of N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide (CID 131738517) is N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide.
What is the SMILES notation for N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide?
The canonical SMILES for N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1.CC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1.
What is the InChIKey of N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide?
The InChIKey is NUNRUMKCMPJFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18N2O5S/c2*1-12(20)13-3-8-16(17-11-13)18-24(21,22)15-6-4-14(5-7-15)23-10-2-9-19/h2*3-8,11,19H,2,9-10H2,1H3,(H,17,18).
What are the key properties of N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide?
N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide has a molecular weight of 700.79 g/mol, XLogP of 3.69, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-2-pyridinyl)-4-(3-hydroxypropoxy)benzenesulfonamide is sourced from PubChem (CID 131738517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).