N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid

C13H20BClN2O4S — CID 123158328

IUPACN-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(NB(C)O)CC2)cc1Cl
InChIInChI=1S/C13H20BClN2O4S/c1-14(18)16-10-5-7-17(8-6-10)22(19,20)11-3-4-13(21-2)12(15)9-11/h3-4,9-10,16,18H,5-8H2,1-2H3
InChIKeyZIGYCCHUEFQDGO-UHFFFAOYSA-N
MW346.65 g/mol
LogP1.20
Rot. Bonds5

About N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid

N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid (PubChem CID 123158328) has the molecular formula C13H20BClN2O4S and a molecular weight of 346.65 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid
PubChem CID123158328
Molecular FormulaC13H20BClN2O4S
Molecular Weight346.65 g/mol
Exact Mass346.09
IUPAC NameN-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(NB(C)O)CC2)cc1Cl
InChIInChI=1S/C13H20BClN2O4S/c1-14(18)16-10-5-7-17(8-6-10)22(19,20)11-3-4-13(21-2)12(15)9-11/h3-4,9-10,16,18H,5-8H2,1-2H3
InChIKeyZIGYCCHUEFQDGO-UHFFFAOYSA-N
XLogP1.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
1-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 1093373
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 126363125
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 100799999
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)-N-methylpiperidine-4-carboxamide
CID 100800008
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid?
The IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid (CID 123158328) is N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid.
What is the SMILES notation for N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid?
The canonical SMILES for N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid is COc1ccc(S(=O)(=O)N2CCC(NB(C)O)CC2)cc1Cl.
What is the InChIKey of N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid?
The InChIKey is ZIGYCCHUEFQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BClN2O4S/c1-14(18)16-10-5-7-17(8-6-10)22(19,20)11-3-4-13(21-2)12(15)9-11/h3-4,9-10,16,18H,5-8H2,1-2H3.
What are the key properties of N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid?
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid has a molecular weight of 346.65 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-methylboronamidic acid is sourced from PubChem (CID 123158328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).