N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide

C15H14ClNO5S2 — CID 9162432

IUPACN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
SMILESO=C(CCl)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO5S2/c16-7-15(18)17-8-14(13-2-1-5-23-13)24(19,20)10-3-4-11-12(6-10)22-9-21-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyLPYWAROXCBKOFF-AWEZNQCLSA-N
MW387.87 g/mol
LogP2.35
Rot. Bonds6

About N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide

N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide (PubChem CID 9162432) has the molecular formula C15H14ClNO5S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
PubChem CID9162432
Molecular FormulaC15H14ClNO5S2
Molecular Weight387.87 g/mol
Exact Mass387.00
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
SMILESO=C(CCl)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO5S2/c16-7-15(18)17-8-14(13-2-1-5-23-13)24(19,20)10-3-4-11-12(6-10)22-9-21-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyLPYWAROXCBKOFF-AWEZNQCLSA-N
XLogP2.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.35
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-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide
CID 9160281
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 9167906
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 9167865
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide
CID 9162389
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 27555335
N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 92693454
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
CID 9183669
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41193748
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 9160195
2-(4-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 40774735
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 9160245

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide (CID 9162432) is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide is O=C(CCl)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide?
The InChIKey is LPYWAROXCBKOFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14ClNO5S2/c16-7-15(18)17-8-14(13-2-1-5-23-13)24(19,20)10-3-4-11-12(6-10)22-9-21-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide?
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide has a molecular weight of 387.87 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide is sourced from PubChem (CID 9162432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).