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

C23H15ClN2O3S3 — CID 45271420

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H15ClN2O3S3/c24-18-5-1-3-7-20(18)29-15-9-11-16(12-10-15)32(27,28)26-23-17(13-14-30-23)22-25-19-6-2-4-8-21(19)31-22/h1-14,26H
InChIKeyVARUHUWVEZWXBA-UHFFFAOYSA-N
MW499.04 g/mol
LogP7.27
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide (PubChem CID 45271420) has the molecular formula C23H15ClN2O3S3 and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
PubChem CID45271420
Molecular FormulaC23H15ClN2O3S3
Molecular Weight499.04 g/mol
Exact Mass497.99
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H15ClN2O3S3/c24-18-5-1-3-7-20(18)29-15-9-11-16(12-10-15)32(27,28)26-23-17(13-14-30-23)22-25-19-6-2-4-8-21(19)31-22/h1-14,26H
InChIKeyVARUHUWVEZWXBA-UHFFFAOYSA-N
XLogP7.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-Benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine
CID 2400285
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 45269721
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloro-4-(4-methoxyphenyl)benzenesulfonamide
CID 45269770
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 45267101
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 45267121
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-3,4-dimethoxybenzenesulfonamide
CID 45267157
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 45267972
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-4-methoxybenzenesulfonamide
CID 45270516
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-4-methoxybenzenesulfonamide
CID 45270554
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-4-(trifluoromethoxy)-N-(4-(trifluoromethoxy)phenylsulfonyl)benzenesulfonamide
CID 45270555
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-4-(2-methoxyphenoxy)benzenesulfonamide
CID 45271421
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-3-dihydrobenzofuran-5-sulfonamide
CID 45272245

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide (CID 45271420) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide?
The InChIKey is VARUHUWVEZWXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S3/c24-18-5-1-3-7-20(18)29-15-9-11-16(12-10-15)32(27,28)26-23-17(13-14-30-23)22-25-19-6-2-4-8-21(19)31-22/h1-14,26H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide has a molecular weight of 499.04 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide is sourced from PubChem (CID 45271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).