N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide

C24H18N2O4S3 — CID 45271421

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N2O4S3/c1-29-20-7-3-4-8-21(20)30-16-10-12-17(13-11-16)33(27,28)26-24-18(14-15-31-24)23-25-19-6-2-5-9-22(19)32-23/h2-15,26H,1H3
InChIKeyVGNNIFNQPBNSMB-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.63
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide (PubChem CID 45271421) has the molecular formula C24H18N2O4S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide
PubChem CID45271421
Molecular FormulaC24H18N2O4S3
Molecular Weight494.62 g/mol
Exact Mass494.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N2O4S3/c1-29-20-7-3-4-8-21(20)30-16-10-12-17(13-11-16)33(27,28)26-24-18(14-15-31-24)23-25-19-6-2-5-9-22(19)32-23/h2-15,26H,1H3
InChIKeyVGNNIFNQPBNSMB-UHFFFAOYSA-N
XLogP6.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide (CID 45271421) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide is COc1ccccc1Oc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide?
The InChIKey is VGNNIFNQPBNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S3/c1-29-20-7-3-4-8-21(20)30-16-10-12-17(13-11-16)33(27,28)26-24-18(14-15-31-24)23-25-19-6-2-5-9-22(19)32-23/h2-15,26H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-methoxyphenoxy)benzenesulfonamide is sourced from PubChem (CID 45271421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).