N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide

C25H26BrNO2S2 — CID 66907104

IUPACN-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Br
InChIInChI=1S/C25H26BrNO2S2/c26-23-21-8-4-5-9-22(21)30-24(23)27(31(28,29)20-6-2-1-3-7-20)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-9,17-19H,10-16H2
InChIKeyBNSFVHUTIIWNAV-UHFFFAOYSA-N
MW516.53 g/mol
LogP7.08
Rot. Bonds5

About N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide

N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 66907104) has the molecular formula C25H26BrNO2S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide
PubChem CID66907104
Molecular FormulaC25H26BrNO2S2
Molecular Weight516.53 g/mol
Exact Mass515.06
IUPAC NameN-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Br
InChIInChI=1S/C25H26BrNO2S2/c26-23-21-8-4-5-9-22(21)30-24(23)27(31(28,29)20-6-2-1-3-7-20)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-9,17-19H,10-16H2
InChIKeyBNSFVHUTIIWNAV-UHFFFAOYSA-N
XLogP7.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide (CID 66907104) is N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Br.
What is the InChIKey of N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide?
The InChIKey is BNSFVHUTIIWNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO2S2/c26-23-21-8-4-5-9-22(21)30-24(23)27(31(28,29)20-6-2-1-3-7-20)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-9,17-19H,10-16H2.
What are the key properties of N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide?
N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 516.53 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-(3-bromo-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 66907104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).