N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C20H27N5O5S — CID 87264220

IUPACN-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H27N5O5S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)31(2,29)30/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-/m1/s1
InChIKeyNYJCQNVAPHZMQR-MRXNPFEDSA-N
MW449.53 g/mol
LogP2.03
Rot. Bonds12

About N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 87264220) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID87264220
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H27N5O5S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)31(2,29)30/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-/m1/s1
InChIKeyNYJCQNVAPHZMQR-MRXNPFEDSA-N
XLogP2.03
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

2-[4-[[4-(4-Methylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 59588031
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-(4-methylsulfonylphenyl)acetohydrazide
CID 69568036
N-[(2R)-2-[[[4-(2-aminophenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263961
N-[(2S)-2-[[[4-(2-aminophenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263963
N-[(2R)-2-[[[4-(2-amino-4-pyridinyl)-5,6-dimethylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264079
N-hydroxy-N-[(2R)-2-[[(4-pyridin-4-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264087
N-hydroxy-N-[(2S)-2-[[(4-pyridin-4-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264090
N-hydroxy-N-[2-[[(4-pyridin-4-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264092
N-hydroxy-N-[(2S)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87264221
N-hydroxy-N-[(2R)-2-[[(4-methylpyrimidin-2-yl)amino]carbamoyl]-4-thiophen-2-ylbutyl]formamide
CID 87264268
N-hydroxy-N-[(2S)-2-[[(4-methylpyrimidin-2-yl)amino]carbamoyl]-4-thiophen-2-ylbutyl]formamide
CID 87264274
N-hydroxy-N-[(2R)-2-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264358

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 87264220) is N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1nccc(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is NYJCQNVAPHZMQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-3-4-5-6-16(13-25(28)14-26)19(27)23-24-20-21-12-11-18(22-20)15-7-9-17(10-8-15)31(2,29)30/h7-12,14,16,28H,3-6,13H2,1-2H3,(H,23,27)(H,21,22,24)/t16-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 449.53 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-2-[[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87264220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).