1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride

C31H31ClN2O7S — CID 23513896

IUPAC1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C24H26N2O6S.C7H5ClO/c1-2-3-17-32-20-9-11-21(12-10-20)33(30,31)18-24(23(28)25-29)13-15-26(16-14-24)22(27)19-7-5-4-6-8-19;8-7(9)6-4-2-1-3-5-6/h4-12,29H,13-18H2,1H3,(H,25,28);1-5H
InChIKeyGCDMNKLUOKEDOM-UHFFFAOYSA-N
MW611.12 g/mol
LogP4.36
Rot. Bonds8

About 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride

1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride (PubChem CID 23513896) has the molecular formula C31H31ClN2O7S and a molecular weight of 611.12 g/mol. Its IUPAC name is 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride.

Molecular Properties

Compound Name1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
PubChem CID23513896
Molecular FormulaC31H31ClN2O7S
Molecular Weight611.12 g/mol
Exact Mass610.15
IUPAC Name1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C24H26N2O6S.C7H5ClO/c1-2-3-17-32-20-9-11-21(12-10-20)33(30,31)18-24(23(28)25-29)13-15-26(16-14-24)22(27)19-7-5-4-6-8-19;8-7(9)6-4-2-1-3-5-6/h4-12,29H,13-18H2,1H3,(H,25,28);1-5H
InChIKeyGCDMNKLUOKEDOM-UHFFFAOYSA-N
XLogP4.36
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.12
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride?
The IUPAC name of 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride (CID 23513896) is 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride.
What is the SMILES notation for 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride?
The canonical SMILES for 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1.O=C(Cl)c1ccccc1.
What is the InChIKey of 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride?
The InChIKey is GCDMNKLUOKEDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S.C7H5ClO/c1-2-3-17-32-20-9-11-21(12-10-20)33(30,31)18-24(23(28)25-29)13-15-26(16-14-24)22(27)19-7-5-4-6-8-19;8-7(9)6-4-2-1-3-5-6/h4-12,29H,13-18H2,1H3,(H,25,28);1-5H.
What are the key properties of 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride?
1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride has a molecular weight of 611.12 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride is sourced from PubChem (CID 23513896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).