N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide

C17H16BrNO5S3 — CID 10743661

IUPACN-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2)S(C)(=O)=O
InChIInChI=1S/C17H16BrNO5S3/c1-26(21,22)19(27(2,23)24)15-9-11-3-8-16(20)14(11)10-17(15)25-13-6-4-12(18)5-7-13/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMOVVDWJWURNOIA-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.45
Rot. Bonds5

About N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide

N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 10743661) has the molecular formula C17H16BrNO5S3 and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID10743661
Molecular FormulaC17H16BrNO5S3
Molecular Weight490.42 g/mol
Exact Mass488.94
IUPAC NameN-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2)S(C)(=O)=O
InChIInChI=1S/C17H16BrNO5S3/c1-26(21,22)19(27(2,23)24)15-9-11-3-8-16(20)14(11)10-17(15)25-13-6-4-12(18)5-7-13/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMOVVDWJWURNOIA-UHFFFAOYSA-N
XLogP3.45
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide (CID 10743661) is N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2)S(C)(=O)=O.
What is the InChIKey of N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is MOVVDWJWURNOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S3/c1-26(21,22)19(27(2,23)24)15-9-11-3-8-16(20)14(11)10-17(15)25-13-6-4-12(18)5-7-13/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide?
N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 490.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-bromophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 10743661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).