N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide

C20H22BrNO2S2 — CID 126180700

IUPACN-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Br)s1
InChIInChI=1S/C20H22BrNO2S2/c21-18-5-6-19(25-18)26(23,24)22-17-3-1-14(2-4-17)20-15-8-12-7-13(10-15)11-16(20)9-12/h1-6,12-13,15-16,20,22H,7-11H2
InChIKeySUARMASSZZZSOB-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.85
Rot. Bonds4

About N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide

N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide (PubChem CID 126180700) has the molecular formula C20H22BrNO2S2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide
PubChem CID126180700
Molecular FormulaC20H22BrNO2S2
Molecular Weight452.44 g/mol
Exact Mass451.03
IUPAC NameN-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Br)s1
InChIInChI=1S/C20H22BrNO2S2/c21-18-5-6-19(25-18)26(23,24)22-17-3-1-14(2-4-17)20-15-8-12-7-13(10-15)11-16(20)9-12/h1-6,12-13,15-16,20,22H,7-11H2
InChIKeySUARMASSZZZSOB-UHFFFAOYSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-5-bromothiophene-2-sulfonamide
CID 43166676
5-bromo-N-[4-(methanesulfonamido)phenyl]thiophene-2-sulfonamide
CID 31073677
5-bromo-N-[4-[(cyclopropylamino)methyl]phenyl]thiophene-2-sulfonamide
CID 106911151
5-bromo-N-(4-tert-butylphenyl)thiophene-2-sulfonamide
CID 3559353
5-bromo-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 22193739
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-2-sulfonamide
CID 65031324
5-bromo-N-(4-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 1006732
N-[4-[[4-(2-adamantyl)phenyl]sulfamoyl]phenyl]acetamide
CID 126178402
N-(6-amino-3-pyridinyl)-5-bromothiophene-2-sulfonamide
CID 60790488
5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
CID 27658375
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568
5-bromo-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 126136963

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide (CID 126180700) is N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide is O=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Br)s1.
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide?
The InChIKey is SUARMASSZZZSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2S2/c21-18-5-6-19(25-18)26(23,24)22-17-3-1-14(2-4-17)20-15-8-12-7-13(10-15)11-16(20)9-12/h1-6,12-13,15-16,20,22H,7-11H2.
What are the key properties of N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide?
N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide has a molecular weight of 452.44 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 126180700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).