4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C24H22ClN5O2S — CID 27505839

IUPAC4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyCIKOQKOUSFNDHX-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.03
Rot. Bonds7

About 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 27505839) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID27505839
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Name4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyCIKOQKOUSFNDHX-UHFFFAOYSA-N
XLogP6.03
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 27505839) is 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)n2)cc1.
What is the InChIKey of 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is CIKOQKOUSFNDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 479.99 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 27505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).