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

C28H31N5O3S — CID 122297616

IUPAC4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C28H31N5O3S/c1-4-5-18-36-25-14-16-26(17-15-25)37(34,35)33-24-12-10-23(11-13-24)32-28-19-27(29-21(3)30-28)31-22-8-6-20(2)7-9-22/h6-17,19,33H,4-5,18H2,1-3H3,(H2,29,30,31,32)
InChIKeyKCAOMFIIEDPEOG-UHFFFAOYSA-N
MW517.66 g/mol
LogP6.56
Rot. Bonds11

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

4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122297616) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122297616
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C28H31N5O3S/c1-4-5-18-36-25-14-16-26(17-15-25)37(34,35)33-24-12-10-23(11-13-24)32-28-19-27(29-21(3)30-28)31-22-8-6-20(2)7-9-22/h6-17,19,33H,4-5,18H2,1-3H3,(H2,29,30,31,32)
InChIKeyKCAOMFIIEDPEOG-UHFFFAOYSA-N
XLogP6.56
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474856
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122297616) is 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is KCAOMFIIEDPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-4-5-18-36-25-14-16-26(17-15-25)37(34,35)33-24-12-10-23(11-13-24)32-28-19-27(29-21(3)30-28)31-22-8-6-20(2)7-9-22/h6-17,19,33H,4-5,18H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).