3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide

C20H22ClN5O2S — CID 122287418

IUPAC3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)n1
InChIInChI=1S/C20H22ClN5O2S/c1-13-12-19(26(3)4)24-20(22-13)23-15-8-10-16(11-9-15)25-29(27,28)18-7-5-6-17(21)14(18)2/h5-12,25H,1-4H3,(H,22,23,24)
InChIKeyFUKQEFYHISEWIQ-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.36
Rot. Bonds6

About 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 122287418) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
PubChem CID122287418
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)n1
InChIInChI=1S/C20H22ClN5O2S/c1-13-12-19(26(3)4)24-20(22-13)23-15-8-10-16(11-9-15)25-29(27,28)18-7-5-6-17(21)14(18)2/h5-12,25H,1-4H3,(H,22,23,24)
InChIKeyFUKQEFYHISEWIQ-UHFFFAOYSA-N
XLogP4.36
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46362638
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287416
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287467
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
CID 122287424
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122287454
N-(3-aminophenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43602696
2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 121032391

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide (CID 122287418) is 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide is Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)n1.
What is the InChIKey of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is FUKQEFYHISEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-13-12-19(26(3)4)24-20(22-13)23-15-8-10-16(11-9-15)25-29(27,28)18-7-5-6-17(21)14(18)2/h5-12,25H,1-4H3,(H,22,23,24).
What are the key properties of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 122287418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).