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

C20H22ClN5O2S — CID 122324963

IUPAC2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H22ClN5O2S/c1-14-7-9-16(10-8-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-6-4-3-5-17(18)21/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyVHLKWEZCOMDCQT-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.88
Rot. Bonds8

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

2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122324963) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID122324963
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H22ClN5O2S/c1-14-7-9-16(10-8-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-6-4-3-5-17(18)21/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyVHLKWEZCOMDCQT-UHFFFAOYSA-N
XLogP3.88
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
2-(2-chloro-6-fluorophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 122325152
2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
CID 122325148
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 27505760

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 122324963) is 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is VHLKWEZCOMDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-14-7-9-16(10-8-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-6-4-3-5-17(18)21/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122324963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).