4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride

C42H43Cl4N3O8S4 — CID 161136041

IUPAC4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.C#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H21ClN2O4S2.C21H20ClNO4S2.2ClH/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17;1-2-13-23-14-11-21(12-15-23,20(24)25)29(26,27)19-9-7-18(8-10-19)28-17-5-3-16(22)4-6-17;;/h1,3-10,26H,11-15H2,(H,23,25);1,3-10H,11-15H2,(H,24,25);2*1H
InChIKeyDMWCTTTWWZFODS-UHFFFAOYSA-N
MW987.90 g/mol
LogP7.90
Rot. Bonds12

About 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride

4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride (PubChem CID 161136041) has the molecular formula C42H43Cl4N3O8S4 and a molecular weight of 987.90 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
PubChem CID161136041
Molecular FormulaC42H43Cl4N3O8S4
Molecular Weight987.90 g/mol
Exact Mass985.07
IUPAC Name4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
SMILESC#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.C#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H21ClN2O4S2.C21H20ClNO4S2.2ClH/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17;1-2-13-23-14-11-21(12-15-23,20(24)25)29(26,27)19-9-7-18(8-10-19)28-17-5-3-16(22)4-6-17;;/h1,3-10,26H,11-15H2,(H,23,25);1,3-10H,11-15H2,(H,24,25);2*1H
InChIKeyDMWCTTTWWZFODS-UHFFFAOYSA-N
XLogP7.90
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.90
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 162254368
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
CID 22485358
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
CID 59966497

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride (CID 161136041) is 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride is C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.C#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is DMWCTTTWWZFODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S2.C21H20ClNO4S2.2ClH/c1-2-13-24-14-11-21(12-15-24,20(25)23-26)30(27,28)19-9-7-18(8-10-19)29-17-5-3-16(22)4-6-17;1-2-13-23-14-11-21(12-15-23,20(24)25)29(26,27)19-9-7-18(8-10-19)28-17-5-3-16(22)4-6-17;;/h1,3-10,26H,11-15H2,(H,23,25);1,3-10H,11-15H2,(H,24,25);2*1H.
What are the key properties of 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride?
4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 987.90 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 161136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).