1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide

C23H29BrN2O5S — CID 11386918

IUPAC1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H29BrN2O5S/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18/h4-11,28H,2-3,12-17H2,1H3,(H,25,27)
InChIKeyYJZSNVXLDDRADS-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.94
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 11386918) has the molecular formula C23H29BrN2O5S and a molecular weight of 525.47 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
PubChem CID11386918
Molecular FormulaC23H29BrN2O5S
Molecular Weight525.47 g/mol
Exact Mass524.10
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C23H29BrN2O5S/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18/h4-11,28H,2-3,12-17H2,1H3,(H,25,27)
InChIKeyYJZSNVXLDDRADS-UHFFFAOYSA-N
XLogP3.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide (CID 11386918) is 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide is CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is YJZSNVXLDDRADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5S/c1-2-3-16-31-20-8-10-21(11-9-20)32(29,30)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18/h4-11,28H,2-3,12-17H2,1H3,(H,25,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 11386918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).