1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride

C23H26BrClN2O4S — CID 141025503

IUPAC1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
SMILESCC#CCOc1ccc(S(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H25BrN2O4S.ClH/c1-2-3-16-30-20-8-10-21(11-9-20)31(29)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H
InChIKeyMJNZKQMXQQTTAF-UHFFFAOYSA-N
MW541.90 g/mol
LogP3.92
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride

1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride (PubChem CID 141025503) has the molecular formula C23H26BrClN2O4S and a molecular weight of 541.90 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
PubChem CID141025503
Molecular FormulaC23H26BrClN2O4S
Molecular Weight541.90 g/mol
Exact Mass540.05
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
SMILESCC#CCOc1ccc(S(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H25BrN2O4S.ClH/c1-2-3-16-30-20-8-10-21(11-9-20)31(29)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H
InChIKeyMJNZKQMXQQTTAF-UHFFFAOYSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride (CID 141025503) is 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride is CC#CCOc1ccc(S(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
The InChIKey is MJNZKQMXQQTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4S.ClH/c1-2-3-16-30-20-8-10-21(11-9-20)31(29)23(22(27)25-28)12-14-26(15-13-23)17-18-4-6-19(24)7-5-18;/h4-11,28H,12-17H2,1H3,(H,25,27);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride?
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride has a molecular weight of 541.90 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 141025503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).