N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

C21H18ClN3O4S2 — CID 27375525

IUPACN-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O4S2/c1-13-5-4-6-14(11-13)20-23-21(29-24-20)19-18(9-10-30-19)31(26,27)25(2)15-7-8-17(28-3)16(22)12-15/h4-12H,1-3H3
InChIKeyMQEHLMFFACSBPA-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.26
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 27375525) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID27375525
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O4S2/c1-13-5-4-6-14(11-13)20-23-21(29-24-20)19-18(9-10-30-19)31(26,27)25(2)15-7-8-17(28-3)16(22)12-15/h4-12H,1-3H3
InChIKeyMQEHLMFFACSBPA-UHFFFAOYSA-N
XLogP5.26
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 27375525) is N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C)c3)no2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is MQEHLMFFACSBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c1-13-5-4-6-14(11-13)20-23-21(29-24-20)19-18(9-10-30-19)31(26,27)25(2)15-7-8-17(28-3)16(22)12-15/h4-12H,1-3H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 475.98 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 27375525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).