N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide

C22H25ClN4O4S — CID 23122487

IUPACN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncncc2OCc2ccc(Cl)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C22H25ClN4O4S/c1-16-4-7-18(8-5-16)32(28,29)26-22-21(13-24-15-25-22)31-14-17-6-9-19(23)20(12-17)30-11-10-27(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,24,25,26)
InChIKeyMFOUUESDFISEQH-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.76
Rot. Bonds10

About N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide

N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 23122487) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID23122487
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncncc2OCc2ccc(Cl)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C22H25ClN4O4S/c1-16-4-7-18(8-5-16)32(28,29)26-22-21(13-24-15-25-22)31-14-17-6-9-19(23)20(12-17)30-11-10-27(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,24,25,26)
InChIKeyMFOUUESDFISEQH-UHFFFAOYSA-N
XLogP3.76
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide (CID 23122487) is N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncncc2OCc2ccc(Cl)c(OCCN(C)C)c2)cc1.
What is the InChIKey of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is MFOUUESDFISEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-16-4-7-18(8-5-16)32(28,29)26-22-21(13-24-15-25-22)31-14-17-6-9-19(23)20(12-17)30-11-10-27(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide?
N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 476.99 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23122487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).