N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide

C22H23BrN4O3S3 — CID 73034583

IUPACN-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N(Cc3ccc(Br)cc3)C3CCCCNC3=O)s2)n1
InChIInChI=1S/C22H23BrN4O3S3/c1-31-22-25-13-11-17(26-22)19-9-10-20(32-19)33(29,30)27(14-15-5-7-16(23)8-6-15)18-4-2-3-12-24-21(18)28/h5-11,13,18H,2-4,12,14H2,1H3,(H,24,28)
InChIKeyAJLQJQJTRHXGHJ-UHFFFAOYSA-N
MW567.56 g/mol
LogP4.55
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide

N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide (PubChem CID 73034583) has the molecular formula C22H23BrN4O3S3 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
PubChem CID73034583
Molecular FormulaC22H23BrN4O3S3
Molecular Weight567.56 g/mol
Exact Mass566.01
IUPAC NameN-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N(Cc3ccc(Br)cc3)C3CCCCNC3=O)s2)n1
InChIInChI=1S/C22H23BrN4O3S3/c1-31-22-25-13-11-17(26-22)19-9-10-20(32-19)33(29,30)27(14-15-5-7-16(23)8-6-15)18-4-2-3-12-24-21(18)28/h5-11,13,18H,2-4,12,14H2,1H3,(H,24,28)
InChIKeyAJLQJQJTRHXGHJ-UHFFFAOYSA-N
XLogP4.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-bromophenyl)methyl]-5-(5-chloro-1,2,4-thiadiazol-3-yl)-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
CID 11577693
N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
CID 11597429
N-[5-[(4-bromophenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11627684
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide
CID 11719191
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11691584
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide
CID 11584570
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196908
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide (CID 73034583) is N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide is CSc1nccc(-c2ccc(S(=O)(=O)N(Cc3ccc(Br)cc3)C3CCCCNC3=O)s2)n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The InChIKey is AJLQJQJTRHXGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S3/c1-31-22-25-13-11-17(26-22)19-9-10-20(32-19)33(29,30)27(14-15-5-7-16(23)8-6-15)18-4-2-3-12-24-21(18)28/h5-11,13,18H,2-4,12,14H2,1H3,(H,24,28).
What are the key properties of N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide has a molecular weight of 567.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-(2-methylsulfanylpyrimidin-4-yl)-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 73034583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).