(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H21ClN2O5S — CID 51537533

IUPAC(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H21ClN2O5S/c21-15-9-8-14(12-19(15)29(25,26)23-10-4-1-5-11-23)22-20(24)18-13-27-16-6-2-3-7-17(16)28-18/h2-3,6-9,12,18H,1,4-5,10-11,13H2,(H,22,24)/t18-/m1/s1
InChIKeyJAGLXXJPPQNTLN-GOSISDBHSA-N
MW436.92 g/mol
LogP3.29
Rot. Bonds4

About (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51537533) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51537533
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H21ClN2O5S/c21-15-9-8-14(12-19(15)29(25,26)23-10-4-1-5-11-23)22-20(24)18-13-27-16-6-2-3-7-17(16)28-18/h2-3,6-9,12,18H,1,4-5,10-11,13H2,(H,22,24)/t18-/m1/s1
InChIKeyJAGLXXJPPQNTLN-GOSISDBHSA-N
XLogP3.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41000679
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42908243
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55414019
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97060786
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974405
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9091567
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41093876
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686545

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51537533) is (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JAGLXXJPPQNTLN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-15-9-8-14(12-19(15)29(25,26)23-10-4-1-5-11-23)22-20(24)18-13-27-16-6-2-3-7-17(16)28-18/h2-3,6-9,12,18H,1,4-5,10-11,13H2,(H,22,24)/t18-/m1/s1.
What are the key properties of (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51537533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).