ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride

C16H23Cl2N3O5S2 — CID 25028627

IUPACethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C1(SN=O)CCN(C)CC1.Cl
InChIInChI=1S/C16H22ClN3O5S2.ClH/c1-3-25-15(21)14(16(26-19-22)8-10-20(2)11-9-16)18-27(23,24)13-6-4-12(17)5-7-13;/h4-7,14,18H,3,8-11H2,1-2H3;1H
InChIKeyZYUPETWPJKWQEL-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.85
Rot. Bonds8

About ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride

ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride (PubChem CID 25028627) has the molecular formula C16H23Cl2N3O5S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride
PubChem CID25028627
Molecular FormulaC16H23Cl2N3O5S2
Molecular Weight472.42 g/mol
Exact Mass471.05
IUPAC Nameethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C1(SN=O)CCN(C)CC1.Cl
InChIInChI=1S/C16H22ClN3O5S2.ClH/c1-3-25-15(21)14(16(26-19-22)8-10-20(2)11-9-16)18-27(23,24)13-6-4-12(17)5-7-13;/h4-7,14,18H,3,8-11H2,1-2H3;1H
InChIKeyZYUPETWPJKWQEL-UHFFFAOYSA-N
XLogP2.85
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate
CID 25027750
2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
CID 173487116
ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate
CID 59756970
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
CID 22086033
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride?
The IUPAC name of ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride (CID 25028627) is ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride is CCOC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C1(SN=O)CCN(C)CC1.Cl.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride?
The InChIKey is ZYUPETWPJKWQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S2.ClH/c1-3-25-15(21)14(16(26-19-22)8-10-20(2)11-9-16)18-27(23,24)13-6-4-12(17)5-7-13;/h4-7,14,18H,3,8-11H2,1-2H3;1H.
What are the key properties of ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride?
ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride has a molecular weight of 472.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate;hydrochloride is sourced from PubChem (CID 25028627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).