2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide

C22H20ClN3O5S2 — CID 23445484

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3ccc4c(c3)OCO4)sc3ccc(N(C)C)cc23)c1Cl
InChIInChI=1S/C22H20ClN3O5S2/c1-12-20(23)22(31-24-12)25-33(27,28)21-15-10-14(26(2)3)5-7-18(15)32-19(21)9-13-4-6-16-17(8-13)30-11-29-16/h4-8,10,25H,9,11H2,1-3H3
InChIKeyMQNPALYYRVPXTL-UHFFFAOYSA-N
MW506.01 g/mol
LogP5.04
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide

2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide (PubChem CID 23445484) has the molecular formula C22H20ClN3O5S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide
PubChem CID23445484
Molecular FormulaC22H20ClN3O5S2
Molecular Weight506.01 g/mol
Exact Mass505.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3ccc4c(c3)OCO4)sc3ccc(N(C)C)cc23)c1Cl
InChIInChI=1S/C22H20ClN3O5S2/c1-12-20(23)22(31-24-12)25-33(27,28)21-15-10-14(26(2)3)5-7-18(15)32-19(21)9-13-4-6-16-17(8-13)30-11-29-16/h4-8,10,25H,9,11H2,1-3H3
InChIKeyMQNPALYYRVPXTL-UHFFFAOYSA-N
XLogP5.04
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide (CID 23445484) is 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2c(Cc3ccc4c(c3)OCO4)sc3ccc(N(C)C)cc23)c1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide?
The InChIKey is MQNPALYYRVPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S2/c1-12-20(23)22(31-24-12)25-33(27,28)21-15-10-14(26(2)3)5-7-18(15)32-19(21)9-13-4-6-16-17(8-13)30-11-29-16/h4-8,10,25H,9,11H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide has a molecular weight of 506.01 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 23445484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).