N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide

C19H20IN5O2S — CID 122324445

IUPACN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)nc(C)n1
InChIInChI=1S/C19H20IN5O2S/c1-3-21-18-12-19(23-13(2)22-18)24-15-6-8-16(9-7-15)25-28(26,27)17-10-4-14(20)5-11-17/h4-12,25H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyMITHTQZYRVPPSC-UHFFFAOYSA-N
MW509.37 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide (PubChem CID 122324445) has the molecular formula C19H20IN5O2S and a molecular weight of 509.37 g/mol. Its IUPAC name is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
PubChem CID122324445
Molecular FormulaC19H20IN5O2S
Molecular Weight509.37 g/mol
Exact Mass509.04
IUPAC NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)nc(C)n1
InChIInChI=1S/C19H20IN5O2S/c1-3-21-18-12-19(23-13(2)22-18)24-15-6-8-16(9-7-15)25-28(26,27)17-10-4-14(20)5-11-17/h4-12,25H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyMITHTQZYRVPPSC-UHFFFAOYSA-N
XLogP4.37
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368
4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317368
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122324380
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
4-N-(4-aminophenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 99980348
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide (CID 122324445) is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide is CCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide?
The InChIKey is MITHTQZYRVPPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN5O2S/c1-3-21-18-12-19(23-13(2)22-18)24-15-6-8-16(9-7-15)25-28(26,27)17-10-4-14(20)5-11-17/h4-12,25H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide?
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide has a molecular weight of 509.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 122324445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).