N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide

C20H18ClN3O4S3 — CID 66907313

IUPACN-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide
SMILESO=S1N=C(c2ccccc2S(=O)(=O)N(CCC2CC2)c2sc3ccccc3c2Cl)NO1
InChIInChI=1S/C20H18ClN3O4S3/c21-18-14-5-1-3-7-16(14)29-20(18)24(12-11-13-9-10-13)31(26,27)17-8-4-2-6-15(17)19-22-28-30(25)23-19/h1-8,13H,9-12H2,(H,22,23)
InChIKeyMEDWHQPBVJOYHI-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.41
Rot. Bonds7

About N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide

N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide (PubChem CID 66907313) has the molecular formula C20H18ClN3O4S3 and a molecular weight of 496.04 g/mol. Its IUPAC name is N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide
PubChem CID66907313
Molecular FormulaC20H18ClN3O4S3
Molecular Weight496.04 g/mol
Exact Mass495.01
IUPAC NameN-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide
SMILESO=S1N=C(c2ccccc2S(=O)(=O)N(CCC2CC2)c2sc3ccccc3c2Cl)NO1
InChIInChI=1S/C20H18ClN3O4S3/c21-18-14-5-1-3-7-16(14)29-20(18)24(12-11-13-9-10-13)31(26,27)17-8-4-2-6-15(17)19-22-28-30(25)23-19/h1-8,13H,9-12H2,(H,22,23)
InChIKeyMEDWHQPBVJOYHI-UHFFFAOYSA-N
XLogP4.41
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide (CID 66907313) is N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide is O=S1N=C(c2ccccc2S(=O)(=O)N(CCC2CC2)c2sc3ccccc3c2Cl)NO1.
What is the InChIKey of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide?
The InChIKey is MEDWHQPBVJOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S3/c21-18-14-5-1-3-7-16(14)29-20(18)24(12-11-13-9-10-13)31(26,27)17-8-4-2-6-15(17)19-22-28-30(25)23-19/h1-8,13H,9-12H2,(H,22,23).
What are the key properties of N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide?
N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide has a molecular weight of 496.04 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 66907313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).