5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide

C19H22ClN5O2S2 — CID 122296879

IUPAC5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc(C)n1
InChIInChI=1S/C19H22ClN5O2S2/c1-4-25(5-2)18-12-17(21-13(3)22-18)23-14-6-8-15(9-7-14)24-29(26,27)19-11-10-16(20)28-19/h6-12,24H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyTUGWDCJKZNUXBH-UHFFFAOYSA-N
MW452.01 g/mol
LogP4.89
Rot. Bonds8

About 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide

5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide (PubChem CID 122296879) has the molecular formula C19H22ClN5O2S2 and a molecular weight of 452.01 g/mol. Its IUPAC name is 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
PubChem CID122296879
Molecular FormulaC19H22ClN5O2S2
Molecular Weight452.01 g/mol
Exact Mass451.09
IUPAC Name5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc(C)n1
InChIInChI=1S/C19H22ClN5O2S2/c1-4-25(5-2)18-12-17(21-13(3)22-18)23-14-6-8-15(9-7-14)24-29(26,27)19-11-10-16(20)28-19/h6-12,24H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyTUGWDCJKZNUXBH-UHFFFAOYSA-N
XLogP4.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 46270820
N-[[5-[[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122296926
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 50752358
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122296928
5-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 19683779
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368
5-chloro-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]thiophene-2-sulfonamide
CID 122326160
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122296927
6-N-(3-chloro-4-methoxyphenyl)-4-N,4-N-diethyl-2-methylpyrimidine-4,6-diamine
CID 112875685
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide (CID 122296879) is 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide is CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc(C)n1.
What is the InChIKey of 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The InChIKey is TUGWDCJKZNUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S2/c1-4-25(5-2)18-12-17(21-13(3)22-18)23-14-6-8-15(9-7-14)24-29(26,27)19-11-10-16(20)28-19/h6-12,24H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide has a molecular weight of 452.01 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122296879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).