2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide

C23H26ClN5O3S — CID 58748683

IUPAC2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1
InChIInChI=1S/C23H26ClN5O3S/c1-17-5-4-6-21(24)22(17)33(30,31)28-19-15-25-23(26-16-19)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29/h4-10,15-16,28H,2-3,11-14H2,1H3,(H,25,26,27)
InChIKeyWSYXAABKCDQGPR-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.46
Rot. Bonds9

About 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide

2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 58748683) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
PubChem CID58748683
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1
InChIInChI=1S/C23H26ClN5O3S/c1-17-5-4-6-21(24)22(17)33(30,31)28-19-15-25-23(26-16-19)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29/h4-10,15-16,28H,2-3,11-14H2,1H3,(H,25,26,27)
InChIKeyWSYXAABKCDQGPR-UHFFFAOYSA-N
XLogP4.46
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 25256116
N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
CID 58236307
1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenoxy]ethyl]pyrrolidine
CID 18678156

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide (CID 58748683) is 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1.
What is the InChIKey of 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is WSYXAABKCDQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-17-5-4-6-21(24)22(17)33(30,31)28-19-15-25-23(26-16-19)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29/h4-10,15-16,28H,2-3,11-14H2,1H3,(H,25,26,27).
What are the key properties of 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide?
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 488.01 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 58748683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).