2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide

C20H22ClN5O2S — CID 172857647

IUPAC2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIInChI=1S/C20H22ClN5O2S/c1-3-14(2)26-29(27,28)18-12-8-7-11-17(18)24-19-16(21)13-22-20(25-19)23-15-9-5-4-6-10-15/h4-14,26H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyYXVJULQPAGIBKB-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.69
Rot. Bonds8

About 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide

2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide (PubChem CID 172857647) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
PubChem CID172857647
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIInChI=1S/C20H22ClN5O2S/c1-3-14(2)26-29(27,28)18-12-8-7-11-17(18)24-19-16(21)13-22-20(25-19)23-15-9-5-4-6-10-15/h4-14,26H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyYXVJULQPAGIBKB-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
5-chloro-2-N-methyl-4-N-(2-pentan-3-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58748507
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 58748506
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239

Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide (CID 172857647) is 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide is CCC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl.
What is the InChIKey of 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide?
The InChIKey is YXVJULQPAGIBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-3-14(2)26-29(27,28)18-12-8-7-11-17(18)24-19-16(21)13-22-20(25-19)23-15-9-5-4-6-10-15/h4-14,26H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide?
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide is sourced from PubChem (CID 172857647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).