3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

C19H16ClNO4S2 — CID 18190644

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(Cl)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClNO4S2/c20-14-3-1-5-17(11-14)27(22,23)21(13-16-4-2-10-26-16)15-6-7-18-19(12-15)25-9-8-24-18/h1-7,10-12H,8-9,13H2
InChIKeySIXSDVQKDOXDRX-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.57
Rot. Bonds5

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 18190644) has the molecular formula C19H16ClNO4S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID18190644
Molecular FormulaC19H16ClNO4S2
Molecular Weight421.93 g/mol
Exact Mass421.02
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1cccc(Cl)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClNO4S2/c20-14-3-1-5-17(11-14)27(22,23)21(13-16-4-2-10-26-16)15-6-7-18-19(12-15)25-9-8-24-18/h1-7,10-12H,8-9,13H2
InChIKeySIXSDVQKDOXDRX-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26545606
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
3-chloro-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 90610883
2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 25498931
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
3-chloro-N-cyclopropyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496109
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43018805
2-[3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]-N,N-dimethylacetamide
CID 19260298
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 18190644) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1cccc(Cl)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is SIXSDVQKDOXDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S2/c20-14-3-1-5-17(11-14)27(22,23)21(13-16-4-2-10-26-16)15-6-7-18-19(12-15)25-9-8-24-18/h1-7,10-12H,8-9,13H2.
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 421.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 18190644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).