N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide

C16H19NO6S3 — CID 9162389

IUPACN-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO6S3/c1-2-8-25(18,19)17-10-16(15-4-3-7-24-15)26(20,21)12-5-6-13-14(9-12)23-11-22-13/h3-7,9,16-17H,2,8,10-11H2,1H3/t16-/m1/s1
InChIKeyPBXTVXFSMCGIMU-MRXNPFEDSA-N
MW417.53 g/mol
LogP2.32
Rot. Bonds8

About N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide

N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide (PubChem CID 9162389) has the molecular formula C16H19NO6S3 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide
PubChem CID9162389
Molecular FormulaC16H19NO6S3
Molecular Weight417.53 g/mol
Exact Mass417.04
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO6S3/c1-2-8-25(18,19)17-10-16(15-4-3-7-24-15)26(20,21)12-5-6-13-14(9-12)23-11-22-13/h3-7,9,16-17H,2,8,10-11H2,1H3/t16-/m1/s1
InChIKeyPBXTVXFSMCGIMU-MRXNPFEDSA-N
XLogP2.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide
CID 9162464
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
CID 9162432
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 9167865
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 9167906
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41193748
N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 92693454
N-[(2S)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]ethanesulfonamide
CID 7280102
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 27555335
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]methanesulfonamide
CID 18574218
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]ethanesulfonamide
CID 9158074

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide (CID 9162389) is N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The InChIKey is PBXTVXFSMCGIMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO6S3/c1-2-8-25(18,19)17-10-16(15-4-3-7-24-15)26(20,21)12-5-6-13-14(9-12)23-11-22-13/h3-7,9,16-17H,2,8,10-11H2,1H3/t16-/m1/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide?
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide is sourced from PubChem (CID 9162389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).