N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide

C16H16ClNO5S2 — CID 9183669

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
SMILESO=C(CCCl)NC[C@@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClNO5S2/c17-6-5-15(19)18-9-14(25(20,21)16-2-1-7-24-16)11-3-4-12-13(8-11)23-10-22-12/h1-4,7-8,14H,5-6,9-10H2,(H,18,19)/t14-/m0/s1
InChIKeyIOZQBCCMSUMAJO-AWEZNQCLSA-N
MW401.89 g/mol
LogP2.74
Rot. Bonds7

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide (PubChem CID 9183669) has the molecular formula C16H16ClNO5S2 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
PubChem CID9183669
Molecular FormulaC16H16ClNO5S2
Molecular Weight401.89 g/mol
Exact Mass401.02
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
SMILESO=C(CCCl)NC[C@@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClNO5S2/c17-6-5-15(19)18-9-14(25(20,21)16-2-1-7-24-16)11-3-4-12-13(8-11)23-10-22-12/h1-4,7-8,14H,5-6,9-10H2,(H,18,19)/t14-/m0/s1
InChIKeyIOZQBCCMSUMAJO-AWEZNQCLSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.74
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-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]furan-2-carboxamide
CID 9183705
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 9168936
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
CID 9162432
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]butanamide
CID 9182900
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
2-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9183001
N-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]butanamide
CID 7268311
3-chloro-N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]propanamide
CID 9158209
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
2-chloro-N-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9151928
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide (CID 9183669) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide is O=C(CCCl)NC[C@@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide?
The InChIKey is IOZQBCCMSUMAJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClNO5S2/c17-6-5-15(19)18-9-14(25(20,21)16-2-1-7-24-16)11-3-4-12-13(8-11)23-10-22-12/h1-4,7-8,14H,5-6,9-10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide has a molecular weight of 401.89 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide is sourced from PubChem (CID 9183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).