methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate

C21H20BrNO5S2 — CID 134605569

IUPACmethyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N(Cc1ccccc1Br)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20BrNO5S2/c1-14-13-29-20(21(24)28-3)19(14)23(12-15-6-4-5-7-18(15)22)30(25,26)17-10-8-16(27-2)9-11-17/h4-11,13H,12H2,1-3H3
InChIKeyGDCOGWRKUDEJMU-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.01
Rot. Bonds7

About methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate

methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate (PubChem CID 134605569) has the molecular formula C21H20BrNO5S2 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
PubChem CID134605569
Molecular FormulaC21H20BrNO5S2
Molecular Weight510.43 g/mol
Exact Mass509.00
IUPAC Namemethyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N(Cc1ccccc1Br)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20BrNO5S2/c1-14-13-29-20(21(24)28-3)19(14)23(12-15-6-4-5-7-18(15)22)30(25,26)17-10-8-16(27-2)9-11-17/h4-11,13H,12H2,1-3H3
InChIKeyGDCOGWRKUDEJMU-UHFFFAOYSA-N
XLogP5.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 102125843
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
4-fluoro-N-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46021847
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 42841700
4-chloro-N-[(2-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46152500
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61419915
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1324576
N-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 46022004
methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate (CID 134605569) is methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1N(Cc1ccccc1Br)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
The InChIKey is GDCOGWRKUDEJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5S2/c1-14-13-29-20(21(24)28-3)19(14)23(12-15-6-4-5-7-18(15)22)30(25,26)17-10-8-16(27-2)9-11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate?
methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 134605569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).