3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide

C18H19ClN2O5S — CID 9158209

IUPAC3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide
SMILESO=C(CCCl)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19ClN2O5S/c19-6-5-18(22)21-12-17(13-2-1-7-20-11-13)27(23,24)14-3-4-15-16(10-14)26-9-8-25-15/h1-4,7,10-11,17H,5-6,8-9,12H2,(H,21,22)/t17-/m0/s1
InChIKeyIDWVCQXOSUNAGN-KRWDZBQOSA-N
MW410.88 g/mol
LogP2.11
Rot. Bonds7

About 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide

3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide (PubChem CID 9158209) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide
PubChem CID9158209
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide
SMILESO=C(CCCl)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19ClN2O5S/c19-6-5-18(22)21-12-17(13-2-1-7-20-11-13)27(23,24)14-3-4-15-16(10-14)26-9-8-25-15/h1-4,7,10-11,17H,5-6,8-9,12H2,(H,21,22)/t17-/m0/s1
InChIKeyIDWVCQXOSUNAGN-KRWDZBQOSA-N
XLogP2.11
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 9158175
3-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9157472
3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]ethanesulfonamide
CID 9158074
2-chloro-N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 9157462
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
CID 9183669
N-[2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]-2-phenylacetamide
CID 21002113
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide
CID 9160281
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]benzamide
CID 9153361
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 9167906
2-chloro-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151928
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 9167865

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide?
The IUPAC name of 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide (CID 9158209) is 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide is O=C(CCCl)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide?
The InChIKey is IDWVCQXOSUNAGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c19-6-5-18(22)21-12-17(13-2-1-7-20-11-13)27(23,24)14-3-4-15-16(10-14)26-9-8-25-15/h1-4,7,10-11,17H,5-6,8-9,12H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide?
3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide has a molecular weight of 410.88 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide is sourced from PubChem (CID 9158209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).