4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide

C27H33ClN6O6S — CID 164610984

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCCC(=O)NO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H33ClN6O6S/c1-17(2)41(38,39)23-10-7-6-9-21(23)31-25-19(28)16-30-27(33-25)32-20-13-12-18(15-22(20)40-3)26(36)29-14-8-4-5-11-24(35)34-37/h6-7,9-10,12-13,15-17,37H,4-5,8,11,14H2,1-3H3,(H,29,36)(H,34,35)(H2,30,31,32,33)
InChIKeyYYTPMVQVLBMBMI-UHFFFAOYSA-N
MW605.12 g/mol
LogP4.60
Rot. Bonds14

About 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide (PubChem CID 164610984) has the molecular formula C27H33ClN6O6S and a molecular weight of 605.12 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide
PubChem CID164610984
Molecular FormulaC27H33ClN6O6S
Molecular Weight605.12 g/mol
Exact Mass604.19
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCCCC(=O)NO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H33ClN6O6S/c1-17(2)41(38,39)23-10-7-6-9-21(23)31-25-19(28)16-30-27(33-25)32-20-13-12-18(15-22(20)40-3)26(36)29-14-8-4-5-11-24(35)34-37/h6-7,9-10,12-13,15-17,37H,4-5,8,11,14H2,1-3H3,(H,29,36)(H,34,35)(H2,30,31,32,33)
InChIKeyYYTPMVQVLBMBMI-UHFFFAOYSA-N
XLogP4.60
TPSA171.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.12
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide (CID 164610984) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCCCC(=O)NO)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide?
The InChIKey is YYTPMVQVLBMBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O6S/c1-17(2)41(38,39)23-10-7-6-9-21(23)31-25-19(28)16-30-27(33-25)32-20-13-12-18(15-22(20)40-3)26(36)29-14-8-4-5-11-24(35)34-37/h6-7,9-10,12-13,15-17,37H,4-5,8,11,14H2,1-3H3,(H,29,36)(H,34,35)(H2,30,31,32,33).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide has a molecular weight of 605.12 g/mol, XLogP of 4.60, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[6-(hydroxyamino)-6-oxohexyl]-3-methoxybenzamide is sourced from PubChem (CID 164610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).