N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide

C21H21N3O3S3 — CID 77215394

IUPACN-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide
SMILESO=C1NC(c2ccc(S(=O)(=O)N(CCC3CC3)c3cc4ccccc4s3)cc2)NS1
InChIInChI=1S/C21H21N3O3S3/c25-21-22-20(23-29-21)15-7-9-17(10-8-15)30(26,27)24(12-11-14-5-6-14)19-13-16-3-1-2-4-18(16)28-19/h1-4,7-10,13-14,20,23H,5-6,11-12H2,(H,22,25)
InChIKeyYRTDXNISTPYFMQ-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.86
Rot. Bonds7

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

N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide (PubChem CID 77215394) has the molecular formula C21H21N3O3S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide
PubChem CID77215394
Molecular FormulaC21H21N3O3S3
Molecular Weight459.62 g/mol
Exact Mass459.07
IUPAC NameN-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide
SMILESO=C1NC(c2ccc(S(=O)(=O)N(CCC3CC3)c3cc4ccccc4s3)cc2)NS1
InChIInChI=1S/C21H21N3O3S3/c25-21-22-20(23-29-21)15-7-9-17(10-8-15)30(26,27)24(12-11-14-5-6-14)19-13-16-3-1-2-4-18(16)28-19/h1-4,7-10,13-14,20,23H,5-6,11-12H2,(H,22,25)
InChIKeyYRTDXNISTPYFMQ-UHFFFAOYSA-N
XLogP4.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide (CID 77215394) is N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide is O=C1NC(c2ccc(S(=O)(=O)N(CCC3CC3)c3cc4ccccc4s3)cc2)NS1.
What is the InChIKey of N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide?
The InChIKey is YRTDXNISTPYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S3/c25-21-22-20(23-29-21)15-7-9-17(10-8-15)30(26,27)24(12-11-14-5-6-14)19-13-16-3-1-2-4-18(16)28-19/h1-4,7-10,13-14,20,23H,5-6,11-12H2,(H,22,25).
What are the key properties of N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide?
N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide has a molecular weight of 459.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 77215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).