N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

C21H20ClN3O3S2 — CID 23095622

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)cn3)cc2)cc1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-3-10-19(11-4-14)30(27,28)25-17-6-8-18(9-7-17)29-15(2)21(26)24-20-12-5-16(22)13-23-20/h3-13,15,25H,1-2H3,(H,23,24,26)
InChIKeyAKNVXAAKHDMSLU-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.96
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (PubChem CID 23095622) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
PubChem CID23095622
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)cn3)cc2)cc1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-3-10-19(11-4-14)30(27,28)25-17-6-8-18(9-7-17)29-15(2)21(26)24-20-12-5-16(22)13-23-20/h3-13,15,25H,1-2H3,(H,23,24,26)
InChIKeyAKNVXAAKHDMSLU-UHFFFAOYSA-N
XLogP4.96
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 22781714
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 21167345
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 93487348
(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94012347
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (CID 23095622) is N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)cn3)cc2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The InChIKey is AKNVXAAKHDMSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-14-3-10-19(11-4-14)30(27,28)25-17-6-8-18(9-7-17)29-15(2)21(26)24-20-12-5-16(22)13-23-20/h3-13,15,25H,1-2H3,(H,23,24,26).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide has a molecular weight of 462.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 23095622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).