5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide

C20H16ClN3O3S2 — CID 90563949

IUPAC5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C20H16ClN3O3S2/c1-13-8-9-15(21)12-18(13)29(25,26)24-16-6-3-2-5-14(16)11-19-22-20(23-27-19)17-7-4-10-28-17/h2-10,12,24H,11H2,1H3
InChIKeySSQUZTAOOKTNSM-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.15
Rot. Bonds6

About 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide

5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 90563949) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
PubChem CID90563949
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C20H16ClN3O3S2/c1-13-8-9-15(21)12-18(13)29(25,26)24-16-6-3-2-5-14(16)11-19-22-20(23-27-19)17-7-4-10-28-17/h2-10,12,24H,11H2,1H3
InChIKeySSQUZTAOOKTNSM-UHFFFAOYSA-N
XLogP5.15
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563945
3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563985
2,5-dichloro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563709
2,4-dichloro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563708
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90563966
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90563998
5-chloro-2-methyl-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606096
3,3-dimethyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563665
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563659
2-[methyl(methylsulfonyl)amino]-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]acetamide
CID 71800647
1-phenyl-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563863
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 90563140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide (CID 90563949) is 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1.
What is the InChIKey of 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is SSQUZTAOOKTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-13-8-9-15(21)12-18(13)29(25,26)24-16-6-3-2-5-14(16)11-19-22-20(23-27-19)17-7-4-10-28-17/h2-10,12,24H,11H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 445.95 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90563949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).