N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C20H19ClN4O4S2 — CID 100739020

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21
InChIInChI=1S/C20H19ClN4O4S2/c1-3-10-25-16-9-8-15(11-17(16)30-20(25)26)31(27,28)24(2)12-18-22-19(23-29-18)13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3
InChIKeyDODRPLVGLAPDMO-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.00
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100739020) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100739020
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21
InChIInChI=1S/C20H19ClN4O4S2/c1-3-10-25-16-9-8-15(11-17(16)30-20(25)26)31(27,28)24(2)12-18-22-19(23-29-18)13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3
InChIKeyDODRPLVGLAPDMO-UHFFFAOYSA-N
XLogP4.00
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100739120
3-ethyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727309
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
3-[(2-chlorophenyl)methyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756967
4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 100696977
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752478
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 8874498
N-benzyl-3-ethyl-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075048
N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
CID 120892412
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100739020) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DODRPLVGLAPDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-3-10-25-16-9-8-15(11-17(16)30-20(25)26)31(27,28)24(2)12-18-22-19(23-29-18)13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 478.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100739020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).