N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide

C20H20N2O3S2 — CID 139687307

IUPACN-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(CCCCNS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C20H20N2O3S2/c23-20(17-8-6-11-21-14-17)19-13-16(15-26-19)7-4-5-12-22-27(24,25)18-9-2-1-3-10-18/h1-3,6,8-11,13-15,22H,4-5,7,12H2
InChIKeyJTKKEAFPWBEAKL-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.68
Rot. Bonds9

About N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide

N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide (PubChem CID 139687307) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide
PubChem CID139687307
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(CCCCNS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C20H20N2O3S2/c23-20(17-8-6-11-21-14-17)19-13-16(15-26-19)7-4-5-12-22-27(24,25)18-9-2-1-3-10-18/h1-3,6,8-11,13-15,22H,4-5,7,12H2
InChIKeyJTKKEAFPWBEAKL-UHFFFAOYSA-N
XLogP3.68
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
CID 139687226
4-(3-phenylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61063461
N-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]benzenesulfonamide
CID 139687321
N-(4-aminobutyl)pyridine-3-sulfonamide
CID 60893787
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
4-(cyclopropanecarbonyl)-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110607148
N-[3-(1,2-oxazol-4-yl)propyl]pyridine-3-sulfonamide
CID 91814434
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
N-(4-pyridin-3-ylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110661363
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
N-(4-bromobutyl)benzenesulfonamide
CID 106846700

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide?
The IUPAC name of N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide (CID 139687307) is N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide?
The canonical SMILES for N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide is O=C(c1cccnc1)c1cc(CCCCNS(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide?
The InChIKey is JTKKEAFPWBEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-20(17-8-6-11-21-14-17)19-13-16(15-26-19)7-4-5-12-22-27(24,25)18-9-2-1-3-10-18/h1-3,6,8-11,13-15,22H,4-5,7,12H2.
What are the key properties of N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide?
N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide has a molecular weight of 400.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(pyridine-3-carbonyl)thiophen-3-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 139687307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).