N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide

C22H17Br2NO3S2 — CID 66906804

IUPACN-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2sc3ccccc3c2Br)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C22H17Br2NO3S2/c1-28-19-12-11-15(13-18(19)23)14-25(30(26,27)16-7-3-2-4-8-16)22-21(24)17-9-5-6-10-20(17)29-22/h2-13H,14H2,1H3
InChIKeyWHHWSWCWTRLELL-UHFFFAOYSA-N
MW567.32 g/mol
LogP6.83
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 66906804) has the molecular formula C22H17Br2NO3S2 and a molecular weight of 567.32 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID66906804
Molecular FormulaC22H17Br2NO3S2
Molecular Weight567.32 g/mol
Exact Mass564.90
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2sc3ccccc3c2Br)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C22H17Br2NO3S2/c1-28-19-12-11-15(13-18(19)23)14-25(30(26,27)16-7-3-2-4-8-16)22-21(24)17-9-5-6-10-20(17)29-22/h2-13H,14H2,1H3
InChIKeyWHHWSWCWTRLELL-UHFFFAOYSA-N
XLogP6.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.32
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide (CID 66906804) is N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(c2sc3ccccc3c2Br)S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is WHHWSWCWTRLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2NO3S2/c1-28-19-12-11-15(13-18(19)23)14-25(30(26,27)16-7-3-2-4-8-16)22-21(24)17-9-5-6-10-20(17)29-22/h2-13H,14H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 567.32 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).